Detailed information for compound 1644893

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.683 | Formula: C30H46O5
  • H donors: 3 H acceptors: 4 LogP: 3.83 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=C)[C@H]([C@@H]1O[C@@H]2C[C@@]3([C@]([C@H]2[C@@](C1)(C)O)(C)CC(=O)[C@@]1([C@H]3CC=C2[C@H]1CC[C@@H](C2(C)C)O)C)C)O
  • InChi: 1S/C30H46O5/c1-16(2)24(33)19-14-29(7,34)25-20(35-19)13-27(5)21-11-9-17-18(10-12-22(31)26(17,3)4)30(21,8)23(32)15-28(25,27)6/h9,18-22,24-25,31,33-34H,1,10-15H2,2-8H3/t18-,19-,20-,21+,22+,24-,25+,27+,28-,29+,30+/m1/s1
  • InChiKey: JRJRXOXXSPJQTA-YOHOQZJISA-N  


Substructure search Similarity search

Network

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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
Schistosoma mansoni acetyl-CoA carboxylase 1.0802 1 1
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.0378 0.0217 0.0211
Trypanosoma brucei acetyl-CoA carboxylase 1.0802 1 1
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0378 0.0217 0.0344
Toxoplasma gondii acetyl-CoA carboxylase ACC1 1.0802 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.1464 0.1235 0.2905
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0378 0.0217 0.0344
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.093 0.0734 0.1188
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0378 0.0217 0.0344
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.1464 0.1235 0.2905
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0378 0.0217 0.0225
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.1464 0.1235 0.3278
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.4115 0.3723 0.6062
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.7817 0.7198 1
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0378 0.0217 0.0225
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.4115 0.3723 0.6062
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0378 0.0217 0.0225
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.1464 0.1235 0.1041
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.1464 0.1235 0.1041
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.1464 0.1235 0.2005
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.1464 0.1235 0.3233
Mycobacterium ulcerans hypothetical protein 0.0378 0.0217 0.0526
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.0378 0.0217 0.0211
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0325 0.0166 0.0262
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.4115 0.3723 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1464 0.1235 0.123
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1842 0.159 0.5
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.4115 0.3723 0.372
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.4115 0.3723 0.372
Toxoplasma gondii pyruvate carboxylase 0.4115 0.3723 0.3584
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.1464 0.1235 0.3278
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.4115 0.3723 0.3584
Onchocerca volvulus 0.0148 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0378 0.0217 0.0225
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.1464 0.1235 0.3278
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.4115 0.3723 0.372
Loa Loa (eye worm) carboxyl transferase domain-containing protein 1.0424 0.9645 1
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.1464 0.1235 0.2905
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0378 0.0217 0.0344
Echinococcus multilocularis microtubule associated protein 2 0.1437 0.121 0.1015
Toxoplasma gondii acetyl-coA carboxylase ACC2 1.0802 1 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.093 0.0734 0.0742
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0378 0.0217 0.0344
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.4115 0.3723 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0239 0.0086 0.0173
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.4115 0.3723 1
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0378 0.0217 0.0211
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.093 0.0734 0.1925
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0325 0.0166 0.0262
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.4115 0.3723 1
Leishmania major mitochondrial DNA polymerase beta 0.0325 0.0166 0.0161
Mycobacterium ulcerans pyruvate carboxylase 0.4115 0.3723 1
Brugia malayi Carboxyl transferase domain containing protein 1.0424 0.9645 1
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0378 0.0217 0.0526
Loa Loa (eye worm) hypothetical protein 0.0378 0.0217 0.0225
Echinococcus granulosus microtubule associated protein 2 0.1437 0.121 0.1015
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0378 0.0217 0.0526
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 1.0802 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.4115 0.3723 0.3584
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0378 0.0217 0.0526
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.4115 0.3723 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.093 0.0734 0.0529
Chlamydia trachomatis biotin carboxylase 0.3736 0.3368 1
Toxoplasma gondii carbamoylphosphate synthetase 0.093 0.0734 0.0529
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0378 0.0217 0.0211
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.1464 0.1235 0.2905
Leishmania major carbamoyl-phosphate synthase, putative 0.093 0.0734 0.0729
Leishmania major propionyl-coa carboxylase beta chain, putative 0.1464 0.1235 0.123
Plasmodium falciparum carbamoyl phosphate synthetase 0.093 0.0734 0.0742
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.1464 0.1235 0.1041
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0378 0.0217 0.0344
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.1464 0.1235 0.3278
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.093 0.0734 0.0729
Trypanosoma cruzi acetyl-CoA carboxylase 0.6688 0.6138 1
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0378 0.0217 0.0211
Trypanosoma brucei unspecified product 0.2705 0.24 0.2396
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.1464 0.1235 0.1041
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.4115 0.3723 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.093 0.0734 0.0529
Schistosoma mansoni aspartate carbamoyltransferase 0.093 0.0734 0.0529
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1464 0.1235 0.123
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.7817 0.7198 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.4115 0.3723 0.3584
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0325 0.0166 0.0161
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.093 0.0734 0.1188
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.0378 0.0217 0.0526
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.0378 0.0217 0.0344
Leishmania major acetyl-CoA carboxylase, putative 1.0802 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.1464 0.1235 0.3278
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.1464 0.1235 0.3278
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.0378 0.0217 0.0211
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.093 0.0734 0.1476
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.1464 0.1235 0.3278
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.1464 0.1235 0.3278
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0378 0.0217 0.0211
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.4115 0.3723 0.3584
Leishmania major carboxylase, putative 0.4115 0.3723 0.372
Loa Loa (eye worm) hypothetical protein 0.0378 0.0217 0.0225
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1464 0.1235 0.2005
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0378 0.0217 0.0211
Mycobacterium ulcerans branched-chain alpha-keto acid dehydrogenase subunit E2 0.0378 0.0217 0.0526
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1842 0.159 0.5
Schistosoma mansoni microtubule-associated protein tau 0.1437 0.121 0.1015
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1464 0.1235 0.2005
Treponema pallidum pyruvate carboxylase subunit B 0.0378 0.0217 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.4115 0.3723 1
Schistosoma mansoni pyruvate carboxylase 0.4115 0.3723 0.3584

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Cytotoxicity against human HT-29 cells after 3 days by sulforhodamine B assay ChEMBL. 22239601

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22239601

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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