Detailed information for compound 982896

Basic information

Technical information
  • TDR Targets ID: 982896
  • Name: [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydr oxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1, 2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahy dropicen-3-yl] acetate
  • MW: 484.753 | Formula: C32H52O3
  • H donors: 1 H acceptors: 2 LogP: 8.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)(C)C
  • InChi: 1S/C32H52O3/c1-21(34)35-26-12-13-29(6)24(28(26,4)5)11-14-31(8)25(29)10-9-22-23-19-27(2,3)15-17-32(23,20-33)18-16-30(22,31)7/h9,23-26,33H,10-20H2,1-8H3/t23-,24-,25+,26-,29-,30+,31+,32+/m0/s1
  • InChiKey: HXBWNAVRXULPIK-NEIIXNPVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • acetic acid [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] ester
  • acetic acid [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] ester
  • [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] ethanoate

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 multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.2595 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.6211 0.6071
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.2595 0.1878
Brugia malayi AMP-binding enzyme family protein 0.0023 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.2595 0.1878
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.2595 0.2595
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.2595 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.2595 0.2595
Schistosoma mansoni hypothetical protein 0.0008 0.1575 0.6069
Brugia malayi AMP-binding enzyme family protein 0.0023 1 1
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0007 0.0883 0.0883
Entamoeba histolytica ABC transporter, putative 0.001 0.2452 0.1721
Loa Loa (eye worm) oxidoreductase 0.0007 0.0883 0.0883
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.2595 1
Onchocerca volvulus Bile acid receptor homolog 0.001 0.2595 0.1878
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.6737 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 1 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.2595 0.2595
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.2595 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0883 0.0546
Echinococcus multilocularis ATP binding cassette sub family G 0.001 0.2452 0.9449
Loa Loa (eye worm) steroid hormone receptor 0.001 0.2595 0.2595
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0883 0.0546
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 1 1
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.001 0.2452 0.1721
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0883 0.0546
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.2595 1
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0883 0.0883
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.2595 0.2595
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.2595 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0883 0.0546
Loa Loa (eye worm) hypothetical protein 0.001 0.2595 0.2595
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 1 1
Onchocerca volvulus 0.0023 1 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0.0883 0.5
Trypanosoma cruzi ABC transporter, putative 0.001 0.2452 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.2595 0.2595
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.2595 0.2595
Loa Loa (eye worm) hypothetical protein 0.001 0.2595 0.2595
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.2595 0.2595
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0883 0.0883
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.2595 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.001 0.2452 0.1721
Brugia malayi nuclear receptor NHR-88 0.001 0.2595 0.2595
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.6211 0.6071
Schistosoma mansoni thyroid hormone receptor 0.001 0.2595 1
Echinococcus multilocularis ATP binding cassette sub family G 0.001 0.2452 0.9449
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.2595 0.2595
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.2595 1
Brugia malayi ecdysteroid receptor 0.001 0.2595 0.2595
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0883 0.0546
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0883 0.0546
Trypanosoma cruzi ATP-binding cassette protein, putative 0.001 0.2452 1
Onchocerca volvulus 0.001 0.2595 0.1878
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0883 0.0546
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 1 1
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.001 0.2452 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.6737 1
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0883 0.0883
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0.0883 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.2595 1
Loa Loa (eye worm) hypothetical protein 0.001 0.2595 0.2595
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.2595 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.2595 0.2595
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.2595 0.2595
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.2595 0.2595
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.001 0.2452 0.1721
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.001 0.2452 0.1721
Echinococcus granulosus ATP binding cassette sub family G 0.001 0.2452 0.9449
Brugia malayi nuclear hormone receptor 0.001 0.2595 0.2595
Echinococcus multilocularis ATP binding cassette sub family G 0.001 0.2452 0.9449
Echinococcus granulosus ATP binding cassette sub family G 0.001 0.2452 0.9449
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.2595 0.2595
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.2595 0.2595
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.2595 0.2595
Echinococcus multilocularis FTZ F1 alpha 0.001 0.2595 1
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0007 0.0883 0.3402
Mycobacterium ulcerans hypothetical protein 0.0023 1 1
Giardia lamblia ABC transporter 0.0009 0.239 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.2595 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.2595 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.001 0.2452 0.1721
Echinococcus granulosus ATP binding cassette sub family G 0.001 0.2452 0.9449
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.2595 0.2595
Trypanosoma brucei ABC transporter, putative 0.001 0.2452 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.2595 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.6737 0.6737
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.2595 1
Loa Loa (eye worm) hypothetical protein 0.001 0.2595 0.2595
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0883 0.0546
Schistosoma mansoni thyroid hormone receptor 0.001 0.2595 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.6737 0.6737
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.2595 1
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.001 0.2452 0.9449
Schistosoma mansoni acetyl-CoA synthetase 0.0007 0.0883 0.3402
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.6211 0.6071
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 1 1
Plasmodium vivax ABC transporter G family member 2, putative 0.001 0.2452 0.2681
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.2595 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.0883 0.0883
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0883 0.0883
Loa Loa (eye worm) hypothetical protein 0.0017 0.6737 0.6737
Brugia malayi Steroid receptor seven-up type 2 0.001 0.2595 0.2595
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.2595 1
Trypanosoma brucei ATP-binding cassette protein, putative 0.001 0.2452 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.0883 0.0883
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0883 0.0546
Loa Loa (eye worm) hypothetical protein 0.001 0.2595 0.2595
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 1 1
Brugia malayi steroid hormone receptor 0.001 0.2595 0.2595
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.2595 0.2595
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.2595 0.2595
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0883 0.0883
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 1 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.6737 0.6617
Loa Loa (eye worm) hypothetical protein 0.001 0.2595 0.2595
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.2595 0.2595
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0883 0.0883
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.6737 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 1 1
Schistosoma mansoni nuclear hormone receptor 0.001 0.2595 1
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.2595 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.6211 0.6071
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.2595 0.2595
Loa Loa (eye worm) hypothetical protein 0.001 0.2595 0.2595
Loa Loa (eye worm) ABC transporter 0.0008 0.1638 0.1638
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.2595 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0883 0.0546
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.2595 1
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.2595 0.2595
Schistosoma mansoni coup transcription factor 0.001 0.2595 1
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.2595 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.6737 0.6737
Mycobacterium tuberculosis Probable conserved transmembrane ATP-binding protein ABC transporter 0.0008 0.1575 0.1264
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0007 0.0883 0.3402
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 1 1
Schistosoma mansoni ABC transporter 0.0008 0.1638 0.631
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0883 0.0546
Brugia malayi ABC transporter family protein 0.0008 0.1638 0.1638
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.2595 1
Loa Loa (eye worm) hypothetical protein 0.001 0.2595 0.2595
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.2595 1
Echinococcus granulosus FTZ F1 alpha 0.001 0.2595 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0007 0.0883 0.0883
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.2595 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.2595 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.6737 0.6737
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.2595 0.2595
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.2595 0.2595
Plasmodium falciparum ABC transporter G family member 2 0.001 0.2452 0.2681
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.6737 0.6421

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 40 % Cytotoxicity against human Raji cells assessed as cell viability at 5000 mol ratio after 48 hrs relative to TPA ChEMBL. 2832544
Activity (ADMET) = 70 % Cytotoxicity against human Raji cells assessed as cell viability at 1000 mol ratio after 48 hrs relative to TPA ChEMBL. 2832544
Activity (ADMET) > 80 % Cytotoxicity against human Raji cells assessed as cell viability at 100 mol ratio after 48 hrs relative to TPA ChEMBL. 2832544
Activity (ADMET) = 100 % Cytotoxicity against human Raji cells assessed as cell viability at 10 mol ratio after 48 hrs relative to TPA ChEMBL. 2832544

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

No literature references available for this target.

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