Detailed information for compound 1594294

Basic information

Technical information
  • TDR Targets ID: 1594294
  • Name: [(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-di methyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a -hexahydroazuleno[6,5-b]furan-9-yl] (E)-2-met hylbut-2-enoate
  • MW: 360.401 | Formula: C20H24O6
  • H donors: 1 H acceptors: 4 LogP: 2.21 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C=C(/C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)\C
  • InChi: 1S/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6+/t10-,12-,14+,15+,16-,17-,20-/m0/s1
  • InChiKey: UQFKZAAOUCMTRM-CEGIGBEESA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methylbut-2-enoate
  • [(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methylbut-2-enoate
  • [(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
  • 2-methylbut-2-enoic acid [(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] ester
  • (E)-2-methylbut-2-enoic acid [(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] ester
  • (E)-2-methylbut-2-enoic acid [(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-2,8-diketo-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[5,6-d]furan-9-yl] ester
  • 2-methylbut-2-enoic acid [(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-2,8-diketo-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[5,6-d]furan-9-yl] ester
  • 64937-25-3
  • NSC265203
  • Sesquiterpene lactone from baileya plant
  • C09514
  • Multigilin
  • NCI60_002124

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
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0366 0.0529 0.0529
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0366 0.0529 0.0874
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0576 0.1041 0.172
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0576 0.1041 0.1041
Mycobacterium ulcerans pyruvate carboxylase 0.1618 0.3584 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1618 0.3584 1
Trypanosoma brucei unspecified product 0.1064 0.2232 0.2232
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0576 0.1041 0.1041
Toxoplasma gondii pyruvate carboxylase 0.1618 0.3584 0.3584
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0576 0.1041 0.2905
Trypanosoma brucei acetyl-CoA carboxylase 0.4248 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1618 0.3584 0.5922
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1618 0.3584 0.3584
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0576 0.1041 0.2905
Schistosoma mansoni aspartate carbamoyltransferase 0.0366 0.0529 0.0529
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0366 0.0529 0.0529
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0576 0.1041 0.2905
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.4248 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3074 0.7136 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0366 0.0529 0.1476
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0366 0.0529 0.0874
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0576 0.1041 0.1041
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1618 0.3584 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1618 0.3584 0.3584
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1618 0.3584 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.4248 1 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0576 0.1041 0.1041
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1618 0.3584 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0576 0.1041 0.2905
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0576 0.1041 0.172
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0576 0.1041 0.1041
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.4248 1 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1618 0.3584 1
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0576 0.1041 0.2905
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1618 0.3584 0.5922
Trypanosoma cruzi acetyl-CoA carboxylase 0.263 0.6053 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1618 0.3584 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.4099 0.9637 1
Schistosoma mansoni pyruvate carboxylase 0.1618 0.3584 0.3584
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1618 0.3584 0.3584
Chlamydia trachomatis biotin carboxylase 0.1469 0.3221 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0366 0.0529 0.0742
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0576 0.1041 0.2905
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1618 0.3584 1
Leishmania major carbamoyl-phosphate synthase, putative 0.0366 0.0529 0.0529
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0576 0.1041 0.2905
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1618 0.3584 0.3584
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1618 0.3584 0.3584
Leishmania major acetyl-CoA carboxylase, putative 0.4248 1 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0576 0.1041 0.3233
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0576 0.1041 0.2905
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1618 0.3584 0.3584
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0576 0.1041 0.172
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0576 0.1041 0.2905
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0576 0.1041 0.2905
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0724 0.1404 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0724 0.1404 0.5
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0576 0.1041 0.1041
Schistosoma mansoni acetyl-CoA carboxylase 0.4248 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3074 0.7136 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0576 0.1041 0.2905
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0266 0.0287 0.0801
Toxoplasma gondii carbamoylphosphate synthetase 0.0366 0.0529 0.0529
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0366 0.0529 0.1476
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1618 0.3584 0.3584
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0576 0.1041 0.2905
Treponema pallidum pyruvate carboxylase subunit B 0.0149 0 0.5
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0366 0.0529 0.0529
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0366 0.0529 0.0742
Leishmania major carboxylase, putative 0.1618 0.3584 0.3584
Brugia malayi Carboxyl transferase domain containing protein 0.4099 0.9637 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0576 0.1041 0.1041

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -7.03 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the P388 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.45 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.333 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.33 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.261 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.073 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.275 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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