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

Hover on a compound node to display the structore

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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.