Detailed information for compound 1821880

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 506.498 | Formula: C22H34O13
  • H donors: 9 H acceptors: 9 LogP: -2.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2O)O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
  • InChi: 1S/C22H34O13/c1-9(2-3-10-4-5-11(25)6-12(10)26)32-21-19(31)17(29)20(14(8-24)34-21)35-22-18(30)16(28)15(27)13(7-23)33-22/h4-6,9,13-31H,2-3,7-8H2,1H3/t9-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1
  • InChiKey: ZRDADUROYMLJRH-DMISBUROSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Agaricus bisporus Tyrosinase Starlite/ChEMBL References
Homo sapiens tyrosinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00505 tyrosinase [EC1.14.18.1], putative Get druggable targets OG5_137498 All targets in OG5_137498
Schistosoma mansoni tyrosinase precursor Get druggable targets OG5_137498 All targets in OG5_137498
Schistosoma japonicum ko:K00505 tyrosinase [EC1.14.18.1], putative Get druggable targets OG5_137498 All targets in OG5_137498
Schistosoma mansoni tyrosinase precursor Get druggable targets OG5_137498 All targets in OG5_137498
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 GTP-binding nuclear protein RAN/TC4 0.0021 0.0072 0.0534
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0181 0.1082 0.8056
Plasmodium vivax importin-beta 2, putative 0.0028 0.0118 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0042 0.0232
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0057 0.4831
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0085 0.0493
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0221 0.0557
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0118 0.1853
Treponema pallidum fructose-bisphosphate aldolase 0.0282 0.1722 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0257 0.1416
Toxoplasma gondii exonuclease III APE 0.0018 0.0057 0.0895
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0057 0.4831
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0222 0.1343 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0057 0.672
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.1722 1
Echinococcus granulosus snurportin 1 0.0297 0.1817 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0057 0.0331
Loa Loa (eye worm) hypothetical protein 0.005 0.0257 0.1416
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0072 0.6076
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0222 0.1343 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0057 0.0703
Schistosoma mansoni microsomal glutathione s-transferase 0.011 0.0637 0.1606
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0221 0.1217
Schistosoma mansoni importin beta-1 0.0028 0.0118 0.0298
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0118 1
Schistosoma mansoni hypothetical protein 0.0168 0.1004 0.2528
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0057 0.0314
Entamoeba histolytica hypothetical protein 0.0023 0.0085 0.0493
Entamoeba histolytica Ran family GTPase 0.0021 0.0072 0.0417
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0057 0.0425
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0057 0.0057
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.1722 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0042 0.0042
Echinococcus granulosus GPCR family 2 0.0016 0.0042 0.0232
Echinococcus multilocularis geminin 0.0168 0.1004 0.1004
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0057 0.672
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0042 0.0314
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0257 0.1915
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0072 0.6076
Onchocerca volvulus 0.0222 0.1343 1
Leishmania major importin beta-1 subunit, putative 0.0023 0.0085 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0057 0.0331
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0072 0.6076
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.1722 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0042 0.0232
Schistosoma mansoni ran 0.0021 0.0072 0.0181
Echinococcus granulosus geminin 0.0168 0.1004 0.5523
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0057 0.0314
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0222 0.1343 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0222 0.1343 0.7393
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.1722 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0072 0.0417
Schistosoma mansoni hypothetical protein 0.0016 0.0042 0.0106
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0057 0.0703
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0085 0.0493
Schistosoma mansoni ran 0.0021 0.0072 0.0181
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.1722 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0072 0.8452
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0221 0.0221
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0057 0.5
Brugia malayi Importin beta-1 subunit 0.0028 0.0118 0.0879
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0221 0.0221
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0297 0.1817 1
Toxoplasma gondii MAPEG family protein 0.011 0.0637 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.1082 0.5955
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0072 0.1126
Schistosoma mansoni hypothetical protein 0.0034 0.0158 0.0397
Schistosoma mansoni ap endonuclease 0.0018 0.0057 0.0144
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0221 0.0557
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0072 0.0072
Loa Loa (eye worm) ShTK domain-containing protein 0.0222 0.1343 0.7393
Onchocerca volvulus 0.0222 0.1343 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0072 0.0395
Brugia malayi N-terminal motif family protein 0.0181 0.1082 0.8056
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0481 0.2975 0.7494
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0138 0.0812 1
Schistosoma mansoni tyrosinase precursor 0.0639 0.397 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.1722 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0221 0.1217
Echinococcus multilocularis snurportin 1 0.0297 0.1817 0.1817
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0057 0.0331
Schistosoma mansoni hypothetical protein 0.0016 0.0042 0.0106
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.1722 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0057 0.0331
Giardia lamblia Fructose-bisphosphate aldolase 0.0282 0.1722 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0257 0.1915
Onchocerca volvulus 0.0222 0.1343 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0072 0.0395
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0042 0.0314
Schistosoma mansoni hypothetical protein 0.0016 0.0042 0.0106
Loa Loa (eye worm) hypothetical protein 0.0222 0.1343 0.7393
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0072 0.8452
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0085 1
Brugia malayi RNA, U transporter 1 0.0079 0.0442 0.3289
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.1722 1
Brugia malayi Common central domain of tyrosinase family protein 0.0222 0.1343 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.1722 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0158 0.1174
Onchocerca volvulus 0.0222 0.1343 1
Echinococcus multilocularis microsomal glutathione S transferase 3 0.011 0.0637 0.0637
Loa Loa (eye worm) hypothetical protein 0.0028 0.0118 0.065
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.1722 1
Echinococcus granulosus microsomal glutathione S transferase 3 0.011 0.0637 0.3508
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0221 0.1217
Schistosoma mansoni tyrosinase precursor 0.0639 0.397 1
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0118 0.0118
Schistosoma mansoni hypothetical protein 0.0168 0.1004 0.2528
Loa Loa (eye worm) hypothetical protein 0.0222 0.1343 0.7393
Loa Loa (eye worm) tyrosinase 1 0.0222 0.1343 0.7393
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.0812 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0042 0.0042
Schistosoma mansoni hypothetical protein 0.0297 0.1817 0.4577
Schistosoma mansoni hypothetical protein 0.0016 0.0042 0.0106
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0118 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0221 0.1646
Loa Loa (eye worm) hypothetical protein 0.0034 0.0158 0.0868
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0221 0.0557
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0085 0.0493
Echinococcus granulosus importin subunit beta 1 0.0028 0.0118 0.065
Echinococcus multilocularis GPCR, family 2 0.0016 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0016 0.0042 0.0232
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0057 0.672
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0042 0.0232
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0222 0.1343 1
Schistosoma mansoni ap endonuclease 0.0018 0.0057 0.0144
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0057 0.4831
Brugia malayi ShTK domain containing protein 0.0222 0.1343 1
Leishmania major GTP-binding protein, putative 0.0021 0.0072 0.8452
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.0812 1
Trichomonas vaginalis ran, putative 0.0021 0.0072 0.0417
Plasmodium falciparum importin beta, putative 0.0028 0.0118 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.51 uM Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as dopachrome formation after 5 mins by spectrophotometry ChEMBL. 24332496
IC50 (binding) = 1.51 uM Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as formation of dopachrome by spectrophotometric analysis ChEMBL. 26386819
Ratio IC50 (binding) = 6 Ratio of kojic acid IC50 to compound IC50 for mushroom tyrosinase ChEMBL. 24332496

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.

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