Detailed information for compound 222507

Basic information

Technical information
  • TDR Targets ID: 222507
  • Name: Triacetyl-5-decinnamoyltaxicin I
  • MW: 492.559 | Formula: C26H36O9
  • H donors: 2 H acceptors: 6 LogP: 0.76 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)CC[C@@H](C(=C)[C@H]2[C@@H]([C@]2(C(C1=C(C)C(=O)C2)(C)C)O)OC(=O)C)O
  • InChi: 1S/C26H36O9/c1-12-17(30)9-10-25(8)20(12)22(34-15(4)28)26(32)11-18(31)13(2)19(24(26,6)7)21(33-14(3)27)23(25)35-16(5)29/h17,20-23,30,32H,1,9-11H2,2-8H3/t17-,20-,21+,22-,23-,25+,26+/m0/s1
  • InChiKey: HMVNDOFAGCGZSA-OPHIHEFFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-Hydroxytaxinine A

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
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0006 0.0057 0.1895
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0009 0.0188 0.0147
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0756 0.0782
Echinococcus granulosus netrin receptor unc 5 0.0015 0.0431 0.0418
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0022 0.0756 1
Echinococcus multilocularis netrin receptor unc 5 0.0015 0.0431 0.0418
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0022 0.0756 0.0782
Giardia lamblia Glutamate-cysteine ligase 0.0214 0.8999 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.035 0.0295
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0014 0.0426 0.0473
Toxoplasma gondii pyridine nucleotide-disulfide oxidoreductase domain-containing protein 0.0006 0.0057 0.0063
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0016 0.0504 0.0449
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0012 0.0301 0.0273
Schistosoma mansoni sulfide quinone reductase 0.0006 0.0057 0.0063
Plasmodium falciparum glutathione reductase 0.0064 0.2551 0.279
Echinococcus multilocularis thioredoxin glutathione reductase 0.0064 0.2551 0.279
Echinococcus granulosus Ankyrin 0.0015 0.0436 0.0424
Schistosoma mansoni sulfide quinone reductase 0.0006 0.0057 0.0063
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0756 0.0782
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0188 0.0209
Echinococcus granulosus lamin dm0 0.0027 0.0979 0.1032
Loa Loa (eye worm) hypothetical protein 0.0013 0.0371 0.0316
Toxoplasma gondii non-proton pumping type-II NADH dehydrogenase I 0.0006 0.0057 0.0063
Trichomonas vaginalis mercuric reductase, putative 0.0022 0.0756 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0009 0.0188 0.0132
Schistosoma mansoni ankyrin 23/unc44 0.0015 0.0431 0.0479
Plasmodium vivax thioredoxin reductase, putative 0.0064 0.2551 0.279
Leishmania major gamma-glutamylcysteine synthetase, putative 0.0214 0.8999 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0022 0.0756 0.0703
Echinococcus multilocularis glutamate cysteine ligase, catalytic subunit 0.0214 0.8999 1
Schistosoma mansoni lamin 0.0027 0.0979 0.1088
Loa Loa (eye worm) hypothetical protein 0.0015 0.0436 0.0381
Onchocerca volvulus 0.0027 0.0979 0.1032
Loa Loa (eye worm) hypothetical protein 0.0009 0.0186 0.013
Trichomonas vaginalis DNA helicase recq1, putative 0.0022 0.0734 0.9683
Treponema pallidum NADH oxidase 0.0022 0.0756 1
Toxoplasma gondii NADH dehydrogenase (NDH2-II) 0.0006 0.0057 0.0063
Schistosoma mansoni glutamate synthase 0.0006 0.0057 0.0063
Plasmodium vivax gamma-glutamylcysteine synthetase, putative 0.0214 0.8999 1
Brugia malayi Death domain containing protein 0.0015 0.0431 0.0376
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0022 0.0756 0.2803
Brugia malayi glutathione reductase 0.0064 0.2551 0.2509
Echinococcus multilocularis bloom syndrome protein 0.0022 0.0734 0.0757
Plasmodium falciparum glutathione reductase 0.0022 0.0756 0.0782
Schistosoma mansoni disulfide oxidoreductase 0.0006 0.0057 0.0063
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0979 0.0928
Loa Loa (eye worm) hypothetical protein 0.0015 0.0431 0.0376
Plasmodium falciparum thioredoxin reductase 0.0064 0.2551 0.279
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0064 0.2551 1
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0434 0.0379
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0979 0.0928
Echinococcus granulosus nuclear factor of activated T cells 5 0.0075 0.3013 0.3306
Trypanosoma cruzi cytochrome P450, putative 0.0012 0.034 0.0317
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0022 0.0756 0.0782
Schistosoma mansoni intermediate filament proteins 0.0027 0.0979 0.1088
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0022 0.0756 0.2803
Brugia malayi Cytochrome P450 family protein 0.0012 0.034 0.0285
Plasmodium falciparum thioredoxin reductase 0.0022 0.0756 0.0782
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0371 0.0352
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.034 0.0285
Schistosoma mansoni hypothetical protein 0.0015 0.0431 0.0479
Onchocerca volvulus Netrin receptor homolog 0.0015 0.0431 0.0418
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0022 0.0756 0.0782
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0436 0.0485
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0009 0.0188 0.0147
Echinococcus multilocularis Ankyrin 0.0015 0.0436 0.0424
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0022 0.0756 0.0782
Loa Loa (eye worm) CYP4Cod1 0.0012 0.034 0.0285
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0012 0.0301 0.0273
Loa Loa (eye worm) hypothetical protein 0.0009 0.0188 0.0132
Brugia malayi Cytochrome P450 family protein 0.0012 0.034 0.0285
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0015 0.0433 0.0421
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0015 0.0431 0.0418
Trichomonas vaginalis DNA helicase recq, putative 0.0022 0.0734 0.9683
Entamoeba histolytica thioredoxin reductase, putative 0.0006 0.0057 0.1895
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0022 0.0756 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0188 0.0209
Brugia malayi Thioredoxin reductase 0.0064 0.2551 0.2509
Loa Loa (eye worm) RecQ helicase 0.0022 0.0734 0.0681
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0238 1 1
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0012 0.0301 0.0273
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0022 0.0756 0.0782
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0016 0.0504 0.0449
Onchocerca volvulus 0.0027 0.0979 0.1032
Echinococcus granulosus glutamate cysteine ligase catalytic subunit 0.0214 0.8999 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0022 0.0756 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0015 0.0431 0.0376
Giardia lamblia NADH oxidase lateral transfer candidate 0.0022 0.0756 0.0782
Trypanosoma brucei gamma-glutamylcysteine synthetase 0.0214 0.8999 1
Trypanosoma cruzi gamma-glutamylcysteine synthetase, putative 0.0214 0.8999 1
Schistosoma mansoni hypothetical protein 0.0006 0.0057 0.0063
Echinococcus granulosus bloom syndrome protein 0.0022 0.0734 0.0757
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0009 0.0188 0.0147
Loa Loa (eye worm) glutathione reductase 0.0064 0.2551 0.2509
Loa Loa (eye worm) glutamate-cysteine ligase 0.0214 0.8999 0.8993
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0756 0.0782
Schistosoma mansoni glutamate synthase 0.0006 0.0057 0.0063
Schistosoma mansoni lamin 0.0027 0.0979 0.1088
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0015 0.0431 0.0376
Treponema pallidum thioredoxin reductase (trxB) 0.0006 0.0057 0.0754
Entamoeba histolytica recQ family helicase, putative 0.0012 0.0301 1
Schistosoma mansoni netrin receptor unc5 0.0015 0.0431 0.0479
Echinococcus multilocularis musashi 0.0027 0.0979 0.1032
Trypanosoma cruzi trypanothione reductase, putative 0.0022 0.0756 0.0782
Loa Loa (eye worm) hypothetical protein 0.0013 0.035 0.0295
Schistosoma mansoni DNA helicase recq5 0.0009 0.0188 0.0209
Trypanosoma brucei cytochrome P450, putative 0.0012 0.034 0.0317
Trypanosoma brucei trypanothione reductase 0.0064 0.2551 0.279
Trypanosoma cruzi trypanothione reductase, putative 0.0064 0.2551 0.279
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0022 0.0756 0.084
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0022 0.0756 0.0782
Trichomonas vaginalis glutathione reductase, putative 0.0022 0.0756 1
Toxoplasma gondii selenide, water dikinase 0.0006 0.0057 0.0063
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0022 0.0756 0.0782
Leishmania major trypanothione reductase 0.0064 0.2551 0.279
Giardia lamblia Sgs1 DNA helicase, putative 0.0009 0.0188 0.0147
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0188 0.0132
Leishmania major cytochrome p450-like protein 0.0012 0.034 0.0317
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0019 0.0621 0.0631
Schistosoma mansoni DNA helicase recq1 0.0009 0.0188 0.0209
Brugia malayi intermediate filament protein 0.0027 0.0979 0.0928
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0188 0.0132
Toxoplasma gondii pyridine nucleotide-disulfide oxidoreductase domain-containing protein 0.0006 0.0057 0.0063
Schistosoma mansoni glutamate-cysteine ligase 0.0214 0.8999 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0979 0.0928
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0012 0.034 0.4051
Mycobacterium tuberculosis Probable oxidoreductase 0.0022 0.0756 0.2803
Echinococcus granulosus thioredoxin glutathione reductase 0.0064 0.2551 0.279
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0979 0.0928
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0022 0.0756 0.0782
Trichomonas vaginalis DNA helicase recq, putative 0.0012 0.0301 0.349
Entamoeba histolytica pyridine nucleotide-disulfide oxidoreductase family protein 0.0006 0.0057 0.1895
Plasmodium falciparum gamma-glutamylcysteine synthetase 0.0214 0.8999 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0958 0.0906
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0009 0.0188 0.0147
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0022 0.0756 0.0782
Brugia malayi glutamate--cysteine ligase 0.0214 0.8999 0.8993
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0022 0.0756 0.0782
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.034 0.0285
Brugia malayi Uncoordinated protein 44 0.0015 0.0431 0.0376
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0756 0.0782
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0022 0.0756 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0075 0.3013 0.3306
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0022 0.0756 0.0782
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0022 0.0756 0.0782
Toxoplasma gondii pyridine nucleotide-disulfide oxidoreductase domain-containing protein 0.0006 0.0057 0.0063
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0022 0.0756 1
Echinococcus multilocularis lamin 0.0027 0.0979 0.1032
Echinococcus granulosus intermediate filament protein 0.0027 0.0979 0.1032
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0022 0.0756 0.0782
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0022 0.0756 0.0782
Toxoplasma gondii thioredoxin reductase 0.0064 0.2551 0.2835
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0022 0.0756 1
Echinococcus granulosus death domain containing protein 0.0015 0.0431 0.0418
Schistosoma mansoni blooms syndrome DNA helicase 0.0017 0.0539 0.0598
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0015 0.0431 0.0418
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0022 0.0756 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0756 0.0782
Brugia malayi Bloom's syndrome protein homolog 0.0022 0.0734 0.0681
Echinococcus granulosus lamin 0.0027 0.0979 0.1032
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0022 0.0756 0.0782
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0371 0.0352
Toxoplasma gondii glutamate-cysteine ligase, catalytic subunit domain-containing protein 0.0214 0.8999 1
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0006 0.0057 0.1895
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0434 0.0379
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0022 0.0756 0.084
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0022 0.0756 0.0782
Treponema pallidum oxidoreductase 0.0006 0.0057 0.0754
Echinococcus multilocularis lamin dm0 0.0027 0.0979 0.1032
Trypanosoma cruzi gamma-glutamylcysteine synthetase, putative 0.0214 0.8999 1
Toxoplasma gondii NADPH-glutathione reductase 0.0022 0.0756 0.084
Entamoeba histolytica disulphide oxidoreductase, putative 0.0006 0.0057 0.1895
Schistosoma mansoni glutamate synthase 0.0006 0.0057 0.0063
Brugia malayi Protein kinase domain containing protein 0.0015 0.0431 0.0376
Trypanosoma cruzi cytochrome P450, putative 0.0012 0.034 0.0317
Plasmodium vivax glutathione reductase, putative 0.0064 0.2551 0.279
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0006 0.0057 0.1895
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0022 0.0756 0.2803
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0009 0.0188 0.0147
Loa Loa (eye worm) hypothetical protein 0.0017 0.0546 0.0492
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0006 0.0057 0.1895
Loa Loa (eye worm) thioredoxin reductase 0.0064 0.2551 0.2509
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0756 0.0782

Activities

Activity type Activity value Assay description Source Reference
Control (functional) = 152 % Vincristine (VCR) accumulation in multidrug resistant human ovarian cancer 2780 AD cells at a concentration 1 microg/mL ChEMBL. No reference
Control (functional) = 216 % Vincristine (VCR) accumulation in multidrug resistant human ovarian cancer 2780 AD cells at a concentration 10 microg/mL ChEMBL. No reference
IC50 (functional) = 0.08 ug ml-1 Cytotoxicity against human KB cells ChEMBL. 14987066
IC50 (functional) = 0.6 ug ml-1 Cytotoxicity against human epidermoid carcinoma KB cells ChEMBL. No reference
IC50 (functional) = 6.2 ug ml-1 Cytotoxicity against murine leukemia L1210 cells ChEMBL. No reference
IC50 (functional) = 6.2 ug ml-1 Cytotoxicity against murine leukemia L1210 cells ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23
Homo sapiens ChEMBL23 14987066

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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