Detailed information for compound 1004159

Basic information

Technical information
  • TDR Targets ID: 1004159
  • Name: (3S,5S,8R,9S,10S,11R,13R,14S,17R)-5,11,14-tri hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3- [(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methylox an-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dode cahydro-1H-cyclopenta[a]phenanthrene-10-carba ldehyde
  • MW: 566.637 | Formula: C29H42O11
  • H donors: 6 H acceptors: 8 LogP: -1.15 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O
  • InChi: 1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19-,21-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1
  • InChiKey: AZOXLPPOBHVORY-DKHHQGSCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3S,5S,8R,9S,10S,11R,13R,14S,17R)-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (3S,5S,8R,9S,10S,11R,13R,14S,17R)-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde
  • (3S,5S,8R,9S,10S,11R,13R,14S,17R)-5,11,14-trihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (3S,5S,8R,9S,10S,11R,13R,14S,17R)-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1065 0.0856
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0116 0.2998 0.2998
Brugia malayi Melibiase family protein 0.0077 0.1834 0.7747
Echinococcus multilocularis snurportin 1 0.0348 1 1
Leishmania major importin beta-1 subunit, putative 0.0026 0.0303 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1065 0.4035
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1065 0.1065
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1065 0.0856
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0348 1 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0116 0.2998 0.2833
Plasmodium vivax importin-beta 2, putative 0.0033 0.0489 1
Schistosoma mansoni hypothetical protein 0.0348 1 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0116 0.2998 0.2833
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0077 0.1834 0.1834
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0024 0.0229 0.0765
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0303 0.0459
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1065 0.1065
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0116 0.2998 0.2998
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0077 0.1834 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0489 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0303 0.0459
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0303 0.0459
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0303 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1065 0.0856
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1065 0.0856
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1065 0.1065
Toxoplasma gondii HEAT repeat-containing protein 0.0033 0.0489 0.1631
Plasmodium falciparum importin beta, putative 0.0033 0.0489 1
Schistosoma mansoni ran 0.0024 0.0229 0.0229
Echinococcus granulosus importin subunit beta 1 0.0033 0.0489 0.0266
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0116 0.2998 0.2998
Schistosoma mansoni importin beta-1 0.0033 0.0489 0.0489
Brugia malayi Importin beta-1 subunit 0.0033 0.0489 0.1253
Loa Loa (eye worm) hypothetical protein 0.0077 0.1834 0.1643
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0077 0.1834 0.1834
Toxoplasma gondii melibiase subfamily protein 0.0116 0.2998 1
Echinococcus multilocularis importin subunit beta 1 0.0033 0.0489 0.0266
Brugia malayi RNA, U transporter 1 0.0093 0.2301 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1065 0.0856
Entamoeba histolytica hypothetical protein 0.0026 0.0303 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0489 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0116 0.2998 0.2998
Schistosoma mansoni ran 0.0024 0.0229 0.0229
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0116 0.2998 0.2833
Loa Loa (eye worm) hypothetical protein 0.0033 0.0489 0.0266
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0024 0.0229 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.074 uM Antiproliferative activity against human KB cells ChEMBL. 19058971

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19058971

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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