TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 625.539 | Formula: C32H23N3O11
H donors: 6 H acceptors: 10 LogP: 6.33 Rotable bonds: 6
Rule of 5 violations (Lipinski): 3
SMILES: COc1c2CCc3c(c2c(c2c1C(=O)c1c(C2=O)cc(c(c1O)C)O)O)c(O)c(c(c3)/C=N/Nc1ccc(cc1)[N+](=O)[O-])C(=O)O
InChi: 1S/C32H23N3O11/c1-12-19(36)10-18-23(26(12)37)30(41)25-24(27(18)38)29(40)22-17(31(25)46-2)8-3-13-9-14(21(32(42)43)28(39)20(13)22)11-33-34-15-4-6-16(7-5-15)35(44)45/h4-7,9-11,34,36-37,39-40H,3,8H2,1-2H3,(H,42,43)/b33-11+
InChiKey: JMWQPEKSAHEQEM-RRDBNTQTSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human immunodeficiency virus 1	Integrase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_139608	All targets in OG5_139608
Plasmodium yoelii	integrase-related	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma brucei	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma congolense	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0074	0.0229	0.3427
Onchocerca volvulus		0.0139	0.0564	1
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0139	0.0564	0.0564
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0069	0.0206	0.0333
Entamoeba histolytica	cysteine proteinase 1, putative	0.0074	0.0229	0.4054
Brugia malayi	cathepsin B-like cysteine proteinase	0.0159	0.0667	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0564	0.0909
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0074	0.0229	0.0229
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0564	0.0909
Onchocerca volvulus		0.0139	0.0564	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0564	0.0909
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0139	0.0564	0.8452
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.0229	0.0623
Loa Loa (eye worm)	cysteine protease	0.0139	0.0564	0.8452
Echinococcus granulosus	cathepsin L cysteine protease	0.0074	0.0229	0.3427
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0159	0.0667	0.0667
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Trypanosoma cruzi	cruzipain precursor, putative	0.0045	0.008	0.1205
Trypanosoma cruzi	cysteine peptidase, putative	0.0139	0.0564	0.8452
Giardia lamblia	Cathepsin B precursor	0.0069	0.0206	0.0206
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0036	0.0037	0.0547
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0564	0.0909
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.0229	0.0369
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0139	0.0564	0.8452
Trypanosoma cruzi	cruzipain precursor, putative	0.0139	0.0564	0.8452
Entamoeba histolytica	cysteine proteinase, putative	0.0074	0.0229	0.4054
Onchocerca volvulus		0.0139	0.0564	1
Leishmania major	cathepsin L-like protease	0.0139	0.0564	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0159	0.0667	0.0667
Toxoplasma gondii	cathepsin CPC2	0.077	0.3794	0.3664
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0139	0.0564	0.8452
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Brugia malayi	Cathepsin L-like precursor	0.0095	0.0335	0.5026
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0036	0.0037	0.0547
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0069	0.0206	0.3093
Brugia malayi	Cathepsin L-like precursor	0.0045	0.008	0.1205
Trypanosoma cruzi	cysteine proteinase, putative	0.0074	0.0229	0.3427
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0139	0.0564	0.8452
Plasmodium vivax	unspecified product	0.0045	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0564	0.8452
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0074	0.0229	0.0229
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0564	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0159	0.0667	0.0667
Leishmania major	cathepsin L-like protease	0.0139	0.0564	1
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0139	0.0564	0.8452
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.1983	1	1
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Echinococcus granulosus	cathepsin l1	0.0095	0.0335	0.5026
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Brugia malayi	Cathepsin L-like precursor	0.0095	0.0335	0.5026
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0335	0.5026
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0045	0.008	0.1205
Brugia malayi	cathepsin L-like precursor	0.0095	0.0335	0.5026
Schistosoma mansoni	cathepsin s	0.0045	0.008	0.008
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.077	0.3794	0.3794
Echinococcus multilocularis	cathepsin L cysteine protease	0.0139	0.0564	0.8452
Toxoplasma gondii	preprocathepsin c precursor, putative	0.1983	1	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.1983	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0564	0.0909
Plasmodium vivax	vivapain-2	0.0139	0.0564	0.0564
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0564	1
Entamoeba histolytica	cysteine proteinase, putative	0.0095	0.0335	0.5946
Echinococcus granulosus	cathepsin b	0.0159	0.0667	1
Onchocerca volvulus	Cathepsin L homolog	0.0139	0.0564	1
Echinococcus multilocularis	cathepsin L	0.0074	0.0229	0.3427
Schistosoma mansoni	cathepsin F (C01 family)	0.0139	0.0564	0.0564
Entamoeba histolytica	cysteine proteinase 2	0.0074	0.0229	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0074	0.0229	0.4054
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.0024	0.0039
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.0335	0.0541
Onchocerca volvulus		0.0139	0.0564	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0667	1
Brugia malayi	Cathepsin L-like precursor	0.0139	0.0564	0.8452
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0564	0.0909
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.0053	0.0053
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0139	0.0564	0.0564
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0564	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0159	0.0667	0.0667
Echinococcus multilocularis	cathepsin b	0.0159	0.0667	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0564	1
Trypanosoma cruzi	cysteine protease, putative	0.0074	0.0229	0.3427
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0045	0.008	0.1205
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Loa Loa (eye worm)	cathepsin B	0.0069	0.0206	0.3093
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1242	0.6206	1
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Echinococcus granulosus	cathepsin l1	0.0139	0.0564	0.8452
Leishmania major	cathepsin L-like protease	0.0139	0.0564	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.0229	0.0369
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0139	0.0564	0.8452
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Brugia malayi	Cathepsin L-like precursor	0.0139	0.0564	0.8452
Brugia malayi	Papain family cysteine protease containing protein	0.0074	0.0229	0.3427
Plasmodium vivax	unspecified product	0.0074	0.0229	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0045	0.008	0.1205
Leishmania major	cathepsin L-like protease	0.0139	0.0564	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.1983	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0139	0.0564	0.8452
Giardia lamblia	Cathepsin B precursor	0.0069	0.0206	0.0206
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0139	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0012	0.0181
Entamoeba histolytica	cysteine protease, putative	0.0139	0.0564	1
Echinococcus multilocularis	cysteine protease	0.0139	0.0564	0.8452
Trypanosoma cruzi	cysteine peptidase, putative	0.0074	0.0229	0.3427
Onchocerca volvulus	Cathepsin F homolog	0.0139	0.0564	1
Giardia lamblia	Encystation-specific protease	0.077	0.3794	0.3794
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.1983	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0564	0.0909
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0074	0.0229	0.0229
Onchocerca volvulus		0.0095	0.0335	0.5946
Toxoplasma gondii	cathepsin CPL	0.0139	0.0564	0.0365
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0139	0.0564	0.8452
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0564	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.077	0.3794	0.3794
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Onchocerca volvulus	Cathepsin L homolog	0.0139	0.0564	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.0229	0.0623
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0139	0.0564	0.8452
Brugia malayi	Cathepsin L-like precursor	0.0139	0.0564	0.8452
Trypanosoma cruzi	cysteine peptidase, putative	0.0139	0.0564	0.8452
Brugia malayi	Cathepsin L-like precursor	0.0139	0.0564	0.8452
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0036	0.0037	0.0547
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0095	0.0335	0.5026
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0139	0.0564	0.0909
Echinococcus granulosus	cysteine protease	0.0074	0.0229	0.3427
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0074	0.0229	0.0229
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0564	0.0909
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0139	0.0564	0.0909
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.0335	0.0541
Entamoeba histolytica	cysteine proteinase, putative	0.0139	0.0564	1
Onchocerca volvulus		0.0139	0.0564	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.077	0.3794	0.3794
Echinococcus multilocularis	cysteine protease	0.0139	0.0564	0.8452
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0335	0.5026
Echinococcus granulosus	cathepsin b	0.0159	0.0667	1
Toxoplasma gondii	cathepsin CPC1	0.1983	1	1
Leishmania major	cathepsin L-like protease	0.0139	0.0564	1
Brugia malayi	Cathepsin L-like precursor	0.0139	0.0564	0.8452
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0564	0.0909
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0564	0.0909
Entamoeba histolytica	cysteine proteinase, putative	0.0139	0.0564	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.008	0.1205
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0564	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.0024	0.0039
Brugia malayi	Papain family cysteine protease containing protein	0.0139	0.0564	0.8452
Schistosoma mansoni	hypothetical protein	0.0125	0.0491	0.0491
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.0053	0.0053
Leishmania major	cathepsin L-like protease	0.0139	0.0564	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0139	0.0564	0.0564
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.1983	1	1
Leishmania major	cathepsin L-like protease	0.0139	0.0564	1
Giardia lamblia	Cathepsin B precursor	0.0069	0.0206	0.0206
Leishmania major	cysteine peptidase A (CPA)	0.0139	0.0564	1
Entamoeba histolytica	cysteine proteinase, putative	0.0074	0.0229	0.4054
Plasmodium vivax	vivapain-3	0.0074	0.0229	0.0229
Plasmodium vivax	vivapain-1	0.0074	0.0229	0.0229
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.077	0.3794	0.3794
Trypanosoma brucei	RNA helicase, putative	0.0125	0.0491	0.7965
Echinococcus multilocularis	cathepsin L cysteine protease	0.0139	0.0564	0.8452
Onchocerca volvulus		0.0139	0.0564	1
Onchocerca volvulus		0.0139	0.0564	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.008	0.1205
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0564	1
Entamoeba histolytica	cysteine proteinase, putative	0.0074	0.0229	0.4054
Brugia malayi	cathepsin F-like cysteine proteinase	0.0045	0.008	0.1205
Echinococcus multilocularis	cathepsin b	0.0159	0.0667	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0069	0.0206	0.0206
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0564	1
Loa Loa (eye worm)	ctsf protein	0.0139	0.0564	0.8452
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0564	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0159	0.0667	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0074	0.0229	0.3427
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0564	1
Plasmodium vivax	vivapain-2	0.0139	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0335	0.5026
Schistosoma mansoni	cathepsin F (C01 family)	0.0095	0.0335	0.0335
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0095	0.0335	0.5026
Entamoeba histolytica	cysteine protease, putative	0.0074	0.0229	0.4054
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0036	0.0037	0.0547
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0564	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.008	0.1205
Leishmania major	cathepsin L-like protease	0.0139	0.0564	1
Echinococcus granulosus	cathepsin L	0.0074	0.0229	0.3427
Brugia malayi	Papain family cysteine protease containing protein	0.0074	0.0229	0.3427
Loa Loa (eye worm)	fibroinase	0.0139	0.0564	0.8452

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.2 uM	Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay	ChEMBL.	17967911

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL555736

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1575712