Detailed information for compound 1784211

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.534 | Formula: C25H34O6
  • H donors: 3 H acceptors: 5 LogP: 2.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)C=C(C)C)C(=C3)C)C2=O)C
  • InChi: 1S/C25H34O6/c1-12(2)7-18(27)31-22-13(3)10-24-14(4)8-17-19(23(17,5)6)16(21(24)29)9-15(11-26)20(28)25(22,24)30/h7,9-10,14,16-17,19-20,22,26,28,30H,8,11H2,1-6H3/t14-,16+,17-,19+,20-,22+,24+,25+/m1/s1
  • InChiKey: YUZUYIJZFWTSEK-LJFCCLDTSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi MH2 domain containing protein 0.0245 0.3132 0.3523
Loa Loa (eye worm) hypothetical protein 0.0098 0.1046 0.1114
Echinococcus granulosus methyl CpG binding domain protein 2 0.0052 0.0392 0.0608
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0187 0.231 0.2573
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0201 0.5
Schistosoma mansoni zinc finger protein 0.0046 0.0316 0.039
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0185 0.2284 0.3549
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0094 0.0992 0.1224
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0201 0.0546
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.0423 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.0201 0.0248
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0047 0.0324 0.0282
Schistosoma mansoni methyl-cpg binding protein mbd 0.0052 0.0392 0.0483
Echinococcus multilocularis neuropeptide receptor A26 0.0473 0.6382 0.9914
Loa Loa (eye worm) MH2 domain-containing protein 0.0245 0.3132 0.3523
Echinococcus multilocularis polycomb protein SCMH1 0.0098 0.1046 0.1624
Leishmania major hypothetical protein, conserved 0.0054 0.0423 1
Brugia malayi hypothetical protein 0.0035 0.0151 0.0082
Trypanosoma brucei Aph-1 protein, putative 0.0186 0.2298 1
Schistosoma mansoni importin beta-1 0.003 0.008 0.0099
Loa Loa (eye worm) hypothetical protein 0.0133 0.1548 0.1695
Loa Loa (eye worm) hypothetical protein 0.0114 0.1281 0.1386
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0187 0.231 0.3588
Schistosoma mansoni myelin transcription factor 1 myt1 0.0111 0.1238 0.1527
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0095 0.1012 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0143 0.1695 0.2633
Brugia malayi Inositol-1 0.0038 0.0201 0.014
Schistosoma mansoni hypothetical protein 0.0177 0.2166 0.2672
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0385 0.347
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0377 0.0343
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0377 0.0343
Echinococcus multilocularis integrin beta 2 0.0229 0.2915 0.4529
Trypanosoma cruzi ISWI complex protein 0.0046 0.0316 0.0595
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0111 0.1238 0.1923
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0098 0.1046 0.0095
Schistosoma mansoni integrin alpha-ps 0.0068 0.0619 0.0763
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0092 0.0959 0.1183
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0385 0.0598
Onchocerca volvulus 0.0094 0.0992 0.0036
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0187 0.231 0.2573
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0149 0.008
Schistosoma mansoni hypothetical protein 0.0594 0.8105 1
Trypanosoma brucei trypanothione reductase 0.0038 0.019 0.0498
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0185 0.2284 0.3549
Schistosoma mansoni sex comb on midleg homolog 0.0098 0.1046 0.129
Brugia malayi hypothetical protein 0.0054 0.0423 0.0396
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0094 0.0992 0.1224
Brugia malayi Pre-SET motif family protein 0.0092 0.0959 0.1015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0187 0.231 0.2849
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0068 0.0628 0.0976
Brugia malayi follicle stimulating hormone receptor 0.0244 0.3132 0.3522
Loa Loa (eye worm) acetyltransferase 0.0157 0.1891 0.209
Loa Loa (eye worm) hypothetical protein 0.0116 0.1311 0.1421
Loa Loa (eye worm) hypothetical protein 0.0111 0.1238 0.1336
Brugia malayi Integrin alpha pat-2 precursor 0.0151 0.1804 0.199
Schistosoma mansoni bromodomain containing protein 0.0196 0.2439 0.3009
Echinococcus multilocularis integrin alpha ps 0.0068 0.0619 0.0961
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0201 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0111 0.1238 0.1923
Schistosoma mansoni integrin alpha-ps 0.0035 0.0157 0.0194
Brugia malayi PHD-finger family protein 0.0079 0.0783 0.0811
Schistosoma mansoni hypothetical protein 0.0177 0.2166 0.2672
Schistosoma mansoni gamma-secretase subunit aph-1 0.0477 0.6437 0.7942
Echinococcus multilocularis integrin alpha ps 0.0068 0.0619 0.0961
Loa Loa (eye worm) inositol-1 0.0038 0.0201 0.014
Loa Loa (eye worm) hypothetical protein 0.0054 0.0423 0.0396
Loa Loa (eye worm) hypothetical protein 0.0035 0.0149 0.008
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0231 0.5
Brugia malayi hypothetical protein 0.0047 0.0324 0.0282
Echinococcus multilocularis gamma secretase subunit aph 1 0.0477 0.6437 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.1342 0.1457
Loa Loa (eye worm) hypothetical protein 0.0047 0.0324 0.0282
Echinococcus granulosus SAM and MBT domain containing protein 0.0098 0.1046 0.1624
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0086 0.0876 0.8431
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0098 0.1046 0.129
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0385 0.0188
Echinococcus granulosus importin subunit beta 1 0.003 0.008 0.0124
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0198 0.0307
Echinococcus multilocularis integrin alpha ps 0.0032 0.0117 0.0182
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0086 0.0876 0.8431
Loa Loa (eye worm) PHD-finger family protein 0.0063 0.0546 0.0538
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0143 0.1695 0.2091
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0187 0.231 0.2849
Loa Loa (eye worm) hypothetical protein 0.0215 0.2708 0.3033
Echinococcus granulosus polycomb protein SCMH1 0.0098 0.1046 0.1624
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0377 0.0343
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.0423 0.1105
Echinococcus multilocularis geminin 0.0177 0.2166 0.3364
Mycobacterium tuberculosis Probable dehydrogenase 0.0086 0.0876 0.8431
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0157 0.1891 0.2333
Loa Loa (eye worm) hypothetical protein 0.0087 0.0899 0.0946
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0052 0.0392 0.0608
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0231 0.4386
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0088 0.0911 0.1416
Schistosoma mansoni hypothetical protein 0.0035 0.0149 0.0184
Loa Loa (eye worm) hypothetical protein 0.0127 0.1466 0.16
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0086 0.0876 0.8431
Echinococcus granulosus integrin beta 2 0.0229 0.2915 0.4529
Plasmodium falciparum glutathione reductase 0.0038 0.019 0.3218
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0187 0.231 0.3588
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0201 0.0312
Onchocerca volvulus 0.0094 0.0992 0.0036
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0385 0.5133 0.7974
Plasmodium vivax glutathione reductase, putative 0.0038 0.019 0.1257
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0244 0.3132 0.3522
Brugia malayi Pre-SET motif family protein 0.0639 0.8744 1
Plasmodium falciparum thioredoxin reductase 0.0038 0.019 0.3218
Mycobacterium tuberculosis Probable reductase 0.0086 0.0876 0.8431
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0201 0.1377
Schistosoma mansoni hypothetical protein 0.0032 0.0117 0.0145
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0095 0.1012 1
Brugia malayi RNA, U transporter 1 0.0085 0.0862 0.0903
Echinococcus granulosus integrin alpha ps 0.0032 0.0117 0.0182
Brugia malayi Bromodomain containing protein 0.0231 0.2945 0.3306
Schistosoma mansoni hypothetical protein 0.0046 0.0316 0.039
Loa Loa (eye worm) hypothetical protein 0.0094 0.0992 0.1052
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0086 0.0876 0.8431
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0201 0.0312
Brugia malayi Thioredoxin reductase 0.0038 0.019 0.0128
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0092 0.0959 0.149
Echinococcus granulosus histone acetyltransferase KAT2B 0.0146 0.1729 0.2686
Schistosoma mansoni zinc finger protein 0.0063 0.0553 0.0682
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0201 0.005
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0092 0.0959 0.1183
Echinococcus granulosus geminin 0.0177 0.2166 0.3364
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0385 0.347
Echinococcus granulosus snurportin 1 0.0319 0.4186 0.6503
Echinococcus granulosus gamma secretase subunit aph 1 0.0477 0.6437 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0052 0.0392 0.0483
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0187 0.231 0.2849
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0198 0.0307
Toxoplasma gondii thioredoxin reductase 0.0038 0.019 0.1257
Schistosoma mansoni inositol monophosphatase 0.0038 0.0201 0.0248
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0109 0.1206 0.1874
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0111 0.1238 0.1923
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.019 0.0128
Brugia malayi gamma-secretase subunit aph-1 0.0477 0.6437 0.7337
Echinococcus multilocularis importin subunit beta 1 0.003 0.008 0.0124
Loa Loa (eye worm) hypothetical protein 0.0051 0.0377 0.0343
Loa Loa (eye worm) transcription factor SMAD2 0.0245 0.3132 0.3523
Echinococcus granulosus histone lysine methyltransferase setb 0.0143 0.1695 0.2633
Echinococcus multilocularis neuropeptide s receptor 0.0473 0.6382 0.9914
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0385 0.0188
Trypanosoma cruzi Aph-1 protein, putative 0.0186 0.2298 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0114 0.1281 0.1386
Loa Loa (eye worm) hypothetical protein 0.0143 0.1695 0.1864
Echinococcus multilocularis zinc finger protein 0.0063 0.0553 0.0859
Brugia malayi glutathione reductase 0.0038 0.019 0.0128
Schistosoma mansoni integrin beta subunit 0.0182 0.2247 0.2772
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0201 0.005
Echinococcus multilocularis SAM and MBT domain containing protein 0.0098 0.1046 0.1624
Brugia malayi Integrin beta pat-3 precursor 0.0309 0.4056 0.4589
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.019 0.0537
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0385 0.5133 0.7974
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0109 0.1206 0.1874
Schistosoma mansoni integrin alpha 0.0151 0.1804 0.2225
Echinococcus granulosus histone acetyltransferase MYST2 0.0111 0.1238 0.1923
Plasmodium vivax ataxin-2 like protein, putative 0.0054 0.0423 0.3906
Loa Loa (eye worm) hypothetical protein 0.0035 0.0157 0.0089
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0477 0.6437 0.7337
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0639 0.8744 1
Trypanosoma cruzi ISWI complex protein 0.0046 0.0316 0.0595
Onchocerca volvulus 0.0098 0.1046 0.0095
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.019 0.1257
Trypanosoma cruzi Aph-1 protein, putative 0.0186 0.2298 1
Echinococcus multilocularis integrin alpha 3 0.0116 0.1302 0.2023
Brugia malayi mbt repeat family protein 0.0098 0.1046 0.1114
Trypanosoma brucei ISWI complex protein 0.0046 0.0316 0.1063
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0231 1
Brugia malayi Bromodomain containing protein 0.012 0.1361 0.1478
Loa Loa (eye worm) bromodomain containing protein 0.0057 0.047 0.045
Brugia malayi Kelch motif family protein 0.0047 0.0324 0.0282
Loa Loa (eye worm) hypothetical protein 0.0094 0.0992 0.1052
Echinococcus granulosus integrin alpha ps 0.0068 0.0619 0.0961
Trypanosoma brucei PAB1-binding protein , putative 0.0054 0.0423 0.1549
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0157 0.1891 0.2937
Echinococcus multilocularis snurportin 1 0.0319 0.4186 0.6503
Loa Loa (eye worm) integrin alpha pat-2 0.0233 0.2967 0.3332
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.0423 0.1105
Echinococcus granulosus zinc finger protein 0.0063 0.0553 0.0859
Schistosoma mansoni sex comb on midleg homolog 0.0098 0.1046 0.129
Loa Loa (eye worm) mbt repeat family protein 0.0098 0.1046 0.1114
Plasmodium vivax SET domain protein, putative 0.0092 0.0959 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0117 0.0043
Toxoplasma gondii LsmAD domain-containing protein 0.0054 0.0423 0.3906
Loa Loa (eye worm) integrin beta-2 0.0309 0.4056 0.4589
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0092 0.0959 1
Schistosoma mansoni hypothetical protein 0.0063 0.0546 0.0674
Loa Loa (eye worm) MBCTL1 0.0111 0.1238 0.1336
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0187 0.231 0.3588
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0111 0.1238 0.1336
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0385 0.347
Onchocerca volvulus 0.0094 0.0992 0.0036
Loa Loa (eye worm) hypothetical protein 0.0083 0.0841 0.0878
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0095 0.1012 1
Echinococcus granulosus neuropeptide receptor A26 0.0473 0.6382 0.9914
Brugia malayi acetyltransferase, GNAT family protein 0.0157 0.1891 0.209
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.0423 1
Echinococcus granulosus integrin alpha 3 0.0116 0.1302 0.2023
Loa Loa (eye worm) glutathione reductase 0.0038 0.019 0.0128
Echinococcus granulosus neuropeptide s receptor 0.0473 0.6382 0.9914
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0143 0.1695 0.2091
Leishmania major hypothetical protein, conserved 0.0046 0.0316 0.5381
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0068 0.0628 0.0775
Trichomonas vaginalis set domain proteins, putative 0.0728 1 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0319 0.4186 0.4739
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0086 0.0876 0.8431
Brugia malayi Cation transporter family protein 0.0094 0.0992 0.1052
Echinococcus granulosus fetal alzheimer antigen falz 0.0068 0.0628 0.0976
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0201 0.0451
Mycobacterium tuberculosis Probable oxidoreductase 0.0095 0.1012 1
Brugia malayi mbt repeat family protein 0.0098 0.1046 0.1114
Schistosoma mansoni hypothetical protein 0.0319 0.4186 0.5164
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0187 0.231 0.3588

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) Activation of PKCdelta (unknown origin) using phosphatidylserine as substrate ChEMBL. 23993332
LC50 (ADMET) = 283 uM Induction of necrosis in human HeLa cells after 30 mins by resazurin assay ChEMBL. 23993332

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

Bibliographic References

1 literature reference was collected for this gene.

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