Detailed information for compound 258785

Basic information

Technical information
  • TDR Targets ID: 258785
  • Name: 2,2-dimethylpropanoyloxymethyl (2R,4aR,4bR,6a R,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10 a-pentamethyl-2-(4-methyl-2,3-dioxopentyl)-1- oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahyd rochrysene-2-carboxylate
  • MW: 658.862 | Formula: C38H58O9
  • H donors: 0 H acceptors: 6 LogP: 7.92 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@](C2=O)(CC(=O)C(=O)C(C)C)C(=O)OCOC(=O)C(C)(C)C)C)C
  • InChi: 1S/C38H58O9/c1-22(2)29(41)25(40)20-38(32(44)46-21-45-31(43)33(4,5)6)19-18-36(10)24(30(38)42)12-13-27-35(9)16-15-28(47-23(3)39)34(7,8)26(35)14-17-37(27,36)11/h22,24,26-28H,12-21H2,1-11H3/t24-,26+,27-,28+,35+,36-,37-,38-/m1/s1
  • InChiKey: AHAZIOTUIZIDTG-ARKPNURVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,2-dimethylpropanoyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetoxy-4a,4b,7,7,10a-pentamethyl-2-(4-methyl-2,3-dioxo-pentyl)-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate
  • (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetoxy-4a,4b,7,7,10a-pentamethyl-2-(4-methyl-2,3-dioxopentyl)-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid (2,2-dimethyl-1-oxopropoxy)methyl ester
  • 2,2-dimethylpropanoyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-2-(4-methyl-2,3-dioxo-pentyl)-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate
  • (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetoxy-2-(2,3-diketo-4-methyl-pentyl)-1-keto-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid pivaloyloxymethyl ester

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
Trichomonas vaginalis GTP-binding protein rit, putative 0.0059 0.0541 0.0638
Echinococcus granulosus single minded 2 0.0037 0.0221 0.011
Schistosoma mansoni DNA topoisomerase type I 0.0145 0.1795 0.1688
Loa Loa (eye worm) hypothetical protein 0.0032 0.0151 0.0083
Trichomonas vaginalis set domain proteins, putative 0.0244 0.3224 0.7792
Brugia malayi Ras-related protein R-Ras2 0.0059 0.0541 0.1546
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0145 0.1795 0.4276
Brugia malayi DNA topoisomerase I 0.0194 0.2504 0.8912
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0301 0.4052 1
Brugia malayi Thioredoxin reductase 0.0039 0.0248 0.0447
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0147 0.182 0.4334
Trypanosoma brucei trypanothione reductase 0.0039 0.0248 0.0591
Echinococcus multilocularis microtubule associated protein 2 0.071 1 1
Trichomonas vaginalis rap1 and, putative 0.0059 0.0541 0.0638
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0147 0.182 0.4334
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0214 0.2794 1
Brugia malayi Pre-SET motif family protein 0.0214 0.2794 1
Echinococcus multilocularis DNA topoisomerase 1 0.0194 0.2504 0.2406
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0044 0.0317 0.0176
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0147 0.1817 0.8675
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0089 0.0973 0.4719
Mycobacterium ulcerans DNA polymerase IV 0.0043 0.0301 0.0437
Brugia malayi Ras protein let-60 0.0059 0.0541 0.1546
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0311 0.4198 1
Mycobacterium ulcerans DNA polymerase IV 0.0043 0.0301 0.0437
Loa Loa (eye worm) glutathione reductase 0.0039 0.0248 0.0447
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0301 0.4052 1
Trichomonas vaginalis rheb, putative 0.0059 0.0541 0.0638
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0129 0.0017
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0089 0.0973 0.4719
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0147 0.1817 0.8817
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0301 0.0135
Echinococcus granulosus ras gtpase 0.0059 0.0541 0.0433
Trichomonas vaginalis ral, putative 0.0059 0.0541 0.0638
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0151 0.0359
Leishmania major DNA topoisomerase type IB small subunit 0.0049 0.0391 0.0933
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.0256 0.0145
Echinococcus multilocularis ras gtpase 0.0059 0.0541 0.0417
Brugia malayi hypothetical protein 0.0168 0.2123 0.748
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0301 0.0718
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.4052 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0301 0.0135
Schistosoma mansoni DNA topoisomerase type I 0.0194 0.2504 0.2406
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0301 0.0718
Treponema pallidum fructose-bisphosphate aldolase 0.0301 0.4052 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0151 0.0359
Echinococcus granulosus dna polymerase kappa 0.0043 0.0301 0.0191
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0039 0.0248 0.1204
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0317 0.0176
Loa Loa (eye worm) hypothetical protein 0.0059 0.0541 0.1546
Mycobacterium tuberculosis Conserved hypothetical protein 0.0164 0.2061 1
Plasmodium vivax thioredoxin reductase, putative 0.0039 0.0248 0.0502
Echinococcus multilocularis transfer RNA-Lys 0.0037 0.0221 0.0093
Echinococcus multilocularis dna polymerase kappa 0.0043 0.0301 0.0175
Brugia malayi bHLH-PAS transcription factor 0.0037 0.0221 0.0345
Plasmodium falciparum topoisomerase I 0.0194 0.2504 1
Schistosoma mansoni DNA topoisomerase type I 0.0145 0.1795 0.1688
Schistosoma mansoni single-minded 0.005 0.041 0.0285
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0049 0.0391 0.0363
Mycobacterium tuberculosis Probable reductase 0.0089 0.0973 0.4719
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0301 0.0718
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0301 0.0718
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0145 0.1795 0.3917
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0301 0.0718
Leishmania major mitochondrial DNA polymerase beta 0.0311 0.4198 1
Brugia malayi hypoxia-induced factor 1 0.0155 0.1934 0.6771
Plasmodium vivax glutathione reductase, putative 0.0039 0.0248 0.0502
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0147 0.1817 1
Loa Loa (eye worm) Ras protein let-60 0.0059 0.0541 0.1546
Loa Loa (eye worm) hypothetical protein 0.0168 0.2123 0.748
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0301 0.0718
Trichomonas vaginalis ras-dva small GTPase, putative 0.0059 0.0541 0.0638
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0053 0.0456 0.0527
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0049 0.0391 0.0933
Leishmania major DNA topoisomerase IB, large subunit 0.0145 0.1795 0.4276
Brugia malayi glutathione reductase 0.0039 0.0248 0.0447
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0311 0.4198 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0301 0.0135
Loa Loa (eye worm) hypoxia-induced factor 1 0.0155 0.1934 0.6771
Toxoplasma gondii DNA topoisomerase I, putative 0.0194 0.2504 1
Trichomonas vaginalis dexras1, putative 0.0059 0.0541 0.0638
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0311 0.4198 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.4052 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0089 0.0973 0.4719
Schistosoma mansoni microtubule-associated protein tau 0.071 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0036 0.0202 0.0481
Toxoplasma gondii hypothetical protein 0.005 0.0411 0.1187
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0099 0.1117 0.5418
Onchocerca volvulus 0.0037 0.0221 0.0297
Toxoplasma gondii thioredoxin reductase 0.0039 0.0248 0.0502
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.4052 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.4052 1
Brugia malayi polk-prov protein 0.0032 0.0151 0.0083
Loa Loa (eye worm) DNA topoisomerase I 0.0194 0.2504 0.8912
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.4052 1
Loa Loa (eye worm) thioredoxin reductase 0.0039 0.0248 0.0447
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0301 0.0718
Plasmodium vivax topoisomerase I, putative 0.0194 0.2504 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.4052 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.4052 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0099 0.1117 0.1705
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0301 0.0718
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0089 0.0973 0.4719
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0301 0.0718
Leishmania major trypanothione reductase 0.0039 0.0248 0.0591
Mycobacterium ulcerans hypothetical protein 0.0164 0.2061 1
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0301 0.0718
Trypanosoma brucei unspecified product 0.0036 0.0202 0.0481
Brugia malayi PAS domain containing protein 0.005 0.041 0.1054
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0089 0.0973 0.4719
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0099 0.1117 0.5418
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0147 0.182 0.3978
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0301 0.0718
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.041 0.0285
Onchocerca volvulus 0.0244 0.3224 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0317 0.0176
Mycobacterium tuberculosis Probable oxidoreductase 0.0099 0.1117 0.5418
Echinococcus granulosus DNA topoisomerase 1 0.0194 0.2504 0.2419
Giardia lamblia Fructose-bisphosphate aldolase 0.0301 0.4052 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0301 0.0135
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.0256 0.0128
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.4052 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0044 0.0317 0.0756

Activities

Activity type Activity value Assay description Source Reference
TCS50 (functional) > 250 uM Cytotoxicity against chemosensitive CEM-T lymphoblastc leukaemia cell line. ChEMBL. 14640549
TCS50 (functional) > 250 uM Cytotoxicity against chemosensitive CEM-T lymphoblastc leukaemia cell line. ChEMBL. 14640549

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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