Detailed information for compound 79007

Basic information

Technical information
  • TDR Targets ID: 79007
  • Name: [(4aR,5R,6R,7S)-7-hydroxy-3,4a,5-trimethyl-2- oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6 -yl] acetate
  • MW: 304.338 | Formula: C17H20O5
  • H donors: 1 H acceptors: 3 LogP: 1.36 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@H]1[C@@H](O)C=C2[C@]([C@H]1C)(C)CC1=C(C)C(=O)OC1=C2
  • InChi: 1S/C17H20O5/c1-8-12-7-17(4)9(2)15(21-10(3)18)13(19)5-11(17)6-14(12)22-16(8)20/h5-6,9,13,15,19H,7H2,1-4H3/t9-,13-,15+,17+/m0/s1
  • InChiKey: BVVRFLKHDORYLD-SSLUWCKPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(4aR,5R,6R,7S)-7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]benzofuran-6-yl] acetate
  • acetic acid [(4aR,5R,6R,7S)-7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]benzofuran-6-yl] ester
  • [(4aR,5R,6R,7S)-7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] ethanoate
  • acetic acid [(4aR,5R,6R,7S)-7-hydroxy-2-keto-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f]benzofuran-6-yl] ester
  • [(4aR,5R,6R,7S)-7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzoxol-6-yl] acetate
  • [(4aR,5R,6R,7S)-7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzoxol-6-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
Onchocerca volvulus 0.002 0 0.5
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0332 0.1971
Entamoeba histolytica hypothetical protein 0.0037 0.058 0.2306
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0332 0.1324
Brugia malayi hypothetical protein 0.0037 0.058 0.2311
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.3488 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0002 0.0006
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.3488 1
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0093 0.2508 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0068 0.0272
Onchocerca volvulus 0.002 0 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.0971 1
Toxoplasma gondii CAAX metallo endopeptidase 0.0069 0.1685 1
Trypanosoma brucei metallo- peptidase, Clan M- Family M48 0.0069 0.1685 0.6716
Plasmodium falciparum importin beta, putative 0.0029 0.0332 0.3418
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0002 0.0005
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0002 0.0006
Schistosoma mansoni DNA polymerase eta 0.002 0.0002 0.0002
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0093 0.2508 1
Mycobacterium tuberculosis Probable dehydrogenase 0.011 0.3071 0.8804
Echinococcus multilocularis caax prenyl protease 1 0.0069 0.1685 0.1685
Leishmania major GTP-binding protein, putative 0.0022 0.0068 0.0272
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.058 0.058
Leishmania major trypanothione reductase 0.0048 0.0971 0.3873
Entamoeba histolytica hypothetical protein 0.0037 0.058 0.2306
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0332 0.0332
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0002 0.0006
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0002 0.0005
Schistosoma mansoni hypothetical protein 0.0314 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0002 0.0006
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.011 0.3071 0.8804
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0068 0.0068
Brugia malayi Thioredoxin reductase 0.0048 0.0971 0.3873
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0002 0.0006
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0002 0.0006
Entamoeba histolytica hypothetical protein 0.0037 0.058 0.2306
Entamoeba histolytica CAAX prenyl protease, putative 0.0069 0.1685 0.6714
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0971 0.0971
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.058 0.058
Toxoplasma gondii thioredoxin reductase 0.0048 0.0971 0.5766
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.0971 0.0971
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0068 0.0702
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0143 0.057
Leishmania major DNA polymerase eta, putative 0.002 0.0002 0.0006
Giardia lamblia Hypothetical protein 0.0093 0.2508 1
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0093 0.2508 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0002 0.0006
Schistosoma mansoni ran 0.0022 0.0068 0.0068
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0068 0.0068
Trypanosoma brucei trypanothione reductase 0.0048 0.0971 0.3873
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0332 0.1324
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0093 0.2508 0.2508
Echinococcus multilocularis dna polymerase kappa 0.002 0.0002 0.0002
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.058 0.2306
Echinococcus granulosus dna polymerase kappa 0.002 0.0002 0.0002
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0002 1
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.011 0.0438
Trypanosoma cruzi metallo- peptidase, Clan M- Family M48 0.0069 0.1685 0.6716
Loa Loa (eye worm) glutathione reductase 0.0048 0.0971 0.0971
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0002 0.0006
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Giardia lamblia DINP protein human, muc B family 0.002 0.0002 0.0006
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0002 0.0006
Schistosoma mansoni farnesylated-protein converting enzyme 1 (M48 family) 0.0069 0.1685 0.1685
Onchocerca volvulus 0.002 0 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0971 0.0971
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0069 0.1685 0.6716
Onchocerca volvulus 0.002 0 0.5
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0068 0.0272
Plasmodium falciparum glutathione reductase 0.0048 0.0971 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0002 0.0006
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0002 0.0006
Plasmodium falciparum thioredoxin reductase 0.0048 0.0971 1
Echinococcus granulosus CAAX prenyl protease 2 0.0093 0.2508 0.2508
Onchocerca volvulus 0.002 0 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0002 0.0006
Onchocerca volvulus 0.002 0 0.5
Echinococcus multilocularis CAAX prenyl protease 2 0.0093 0.2508 0.2508
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0002 0.0006
Brugia malayi Importin beta-1 subunit 0.0029 0.0332 0.1324
Loa Loa (eye worm) hypothetical protein 0.0029 0.0332 0.0332
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0093 0.2508 0.2508
Brugia malayi CAAX amino terminal protease family protein 0.0093 0.2508 1
Trypanosoma brucei unspecified product 0.002 0.0002 0.0006
Schistosoma mansoni hypothetical protein 0.0037 0.058 0.058
Leishmania major CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 0.0069 0.1685 0.6716
Echinococcus multilocularis dna polymerase eta 0.002 0.0002 0.0002
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0002 0.0006
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0143 0.057
Onchocerca volvulus Putative transporter 0.002 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0002 0.0006
Entamoeba histolytica Ran family GTPase 0.0022 0.0068 0.0266
Brugia malayi RNA, U transporter 1 0.0084 0.2174 0.8669
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0002 0.0006
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0002 0.0006
Schistosoma mansoni ran 0.0022 0.0068 0.0068
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.011 0.3071 0.8804
Mycobacterium tuberculosis Probable reductase 0.011 0.3071 0.8804
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.002 0 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0314 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.011 0.0438
Echinococcus granulosus dna polymerase eta 0.002 0.0002 0.0002
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.3488 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0002 0.0002
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0002 0.0006
Loa Loa (eye worm) hypothetical protein 0.002 0.0002 0.0002
Leishmania major importin beta-1 subunit, putative 0.0024 0.0143 0.057
Brugia malayi Peptidase family M48 containing protein 0.0069 0.1685 0.6716
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0002 0.0006
Trichomonas vaginalis ran, putative 0.0022 0.0068 0.0272
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0068 0.0702
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0002 0.0006
Trypanosoma brucei CAAX amino terminal protease, putative 0.0093 0.2508 1
Onchocerca volvulus 0.002 0 0.5
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0093 0.2508 0.2508
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0093 0.2508 1
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0002 0.0006
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0002 0.0006
Plasmodium vivax importin-beta 2, putative 0.0029 0.0332 0.3418
Loa Loa (eye worm) peptidase family M48 containing protein 0.0069 0.1685 0.1685
Trypanosoma cruzi CAAX prenyl protease 1, putative 0.0069 0.1685 0.6716
Echinococcus granulosus caax prenyl protease 1 0.0069 0.1685 0.1685
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0002 0.0002
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.011 0.3071 0.8804
Brugia malayi glutathione reductase 0.0048 0.0971 0.3873
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0002 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.011 0.3071 0.8804
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0068 0.0405
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.3488 1
Leishmania major DNA polymerase kappa, putative 0.002 0.0002 0.0006
Plasmodium vivax glutathione reductase, putative 0.0048 0.0971 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0002 0.0002
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.0971 0.3873
Onchocerca volvulus 0.002 0 0.5
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0069 0.1685 0.6716
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0068 0.0272
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.058 0.058
Schistosoma mansoni importin beta-1 0.0029 0.0332 0.0332
Onchocerca volvulus 0.002 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0002 0.0006
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0143 0.057
Onchocerca volvulus 0.002 0 0.5
Entamoeba histolytica CAAX prenyl protease family 0.0093 0.2508 1
Echinococcus granulosus importin subunit beta 1 0.0029 0.0332 0.0332
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0068 0.0272
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0002 0.0002
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0002 0.0006
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0068 0.0272
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0143 0.057
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0002 0.0002
Entamoeba histolytica hypothetical protein 0.0024 0.0143 0.0564
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.0971 0.2785
Echinococcus multilocularis snurportin 1 0.0314 1 1

Activities

Activity type Activity value Assay description Source Reference
RBA (binding) = 1 Relative Binding affinity(RBA) to human progesterone receptor(PR) compared to PF1092A; (RBA= IC50 of PF1092A/ IC50 of test compound at human PR) ChEMBL. 10406651

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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