Detailed information for compound 266100

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 626.691 | Formula: C34H42O11
  • H donors: 1 H acceptors: 5 LogP: 5.03 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@](C23[C@]1(C)[C@@H](OC(=O)c1ccco1)CC([C@H]3OC(=O)C(C)(C)C)C(O2)(C)C)(C)O
  • InChi: 1S/C34H42O11/c1-19(35)41-26-23(42-27(36)20-13-10-9-11-14-20)18-32(7,39)34-25(44-29(38)30(2,3)4)21(31(5,6)45-34)17-24(33(26,34)8)43-28(37)22-15-12-16-40-22/h9-16,21,23-26,39H,17-18H2,1-8H3/t21?,23-,24-,25+,26-,32-,33+,34?/m0/s1
  • InChiKey: WNXMTDUOZWCBKX-ZTIQPYBOSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0013 0.0624 0.0624
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.007 1 1
Brugia malayi hypothetical protein 0.0018 0.1466 0.1144
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.007 1 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.007 1 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.007 1 1
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.007 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.007 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0364 0.0364
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0624 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0624 1
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0364 0.0364
Trypanosoma cruzi cytochrome p450-like protein, putative 0.007 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0364 0.0364
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.007 1 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0364 0.0364
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.007 1 0.5
Brugia malayi hypothetical protein 0.0028 0.3063 0.2802
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.007 1 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.007 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0013 0.0624 0.0624
Loa Loa (eye worm) hypothetical protein 0.0013 0.0624 0.0271
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0624 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.007 1 1
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.007 1 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.007 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0624 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.007 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.007 1 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.007 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0364 0.0364
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.007 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0624 1
Loa Loa (eye worm) cytochrome P450 family protein 0.007 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0013 0.0624 0.0624
Mycobacterium leprae putative cytochrome p450 0.007 1 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0013 0.0624 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0624 0.0271
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.007 1 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0013 0.0624 0.0624
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.007 1 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.007 1 1
Trichomonas vaginalis abcb9, putative 0.0013 0.0624 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.6735 0.6735
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.3063 0.2601
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.007 1 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.007 1 1
Schistosoma mansoni hypothetical protein 0.007 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0013 0.0602 0.0602
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.007 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0013 0.0624 0.0624
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0364 0.0364
Echinococcus granulosus multidrug resistance protein 1 0.0013 0.0624 0.0624
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0624 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0624 1
Loa Loa (eye worm) CYP4Cod1 0.007 1 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.007 1 1
Trichomonas vaginalis ABC transporter, putative 0.0013 0.0624 1
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.007 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.6735 0.6735
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0364 0.0364
Trichomonas vaginalis abcb9, putative 0.0013 0.0624 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.007 1 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0013 0.0624 1
Trichomonas vaginalis ABC transporter, putative 0.0013 0.0624 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.007 1 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0578 0.0578
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.007 1 1
Mycobacterium leprae Conserved hypothetical protein 0.007 1 0.5
Trichomonas vaginalis taga, putative 0.0013 0.0624 1
Loa Loa (eye worm) cytochrome P450 0.007 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.6735 0.6735
Schistosoma mansoni smdr2 0.0013 0.0624 0.0271
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0364 0.0364
Loa Loa (eye worm) multidrug resistance protein 3 0.0013 0.0624 0.0271
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.007 1 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.007 1 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.3063 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.3063 1
Entamoeba histolytica P-glycoprotein-5 0.0013 0.0624 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.6735 0.6612
Entamoeba histolytica P-glyco protein 6, putative 0.0013 0.0624 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0624 1
Trypanosoma brucei cytochrome P450, putative 0.007 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0013 0.0624 0.0624
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.007 1 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0624 1
Leishmania major cytochrome p450-like protein 0.007 1 1
Onchocerca volvulus 0.0013 0.0624 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0364 0.0364
Schistosoma mansoni multidrug resistance protein 0.0013 0.0624 0.0271
Brugia malayi Cytochrome P450 family protein 0.007 1 1
Schistosoma mansoni cytochrome P450 0.007 1 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0578 0.0578
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.007 1 0.5
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0013 0.0624 0.0271
Trypanosoma cruzi cytochrome P450, putative 0.007 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0364 0.0364
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0624 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.007 1 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0013 0.0624 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.007 1 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0013 0.0624 0.0624
Brugia malayi Cytochrome P450 family protein 0.007 1 1
Echinococcus granulosus multidrug resistance protein 1 0.0013 0.0624 0.0624
Entamoeba histolytica P-glycoprotein-1 0.0013 0.0624 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0624 1
Trypanosoma cruzi cytochrome P450, putative 0.007 1 1
Entamoeba histolytica P-glycoprotein-2 0.0013 0.0624 0.5
Schistosoma mansoni multidrug resistance protein 0.0013 0.0624 0.0271
Trichomonas vaginalis ABC transporter, putative 0.0013 0.0624 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.6735 0.6612
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0624 1
Entamoeba histolytica P-glycoprotein-2 0.0013 0.0624 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0364 0.0364
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.007 1 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0013 0.0624 0.0624
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0013 0.0624 0.0624
Trichomonas vaginalis ABC transporter, putative 0.0013 0.0624 1
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0364 0.0364
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.6735 0.6612
Entamoeba histolytica P-glycoprotein-2, putative 0.0013 0.0624 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.6735 0.6612
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0364 0.0364
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0013 0.0624 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0013 0.0624 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0013 0.0624 0.0624
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.007 1 1
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.007 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0364 0.0364
Leishmania major cytochrome p450-like protein 0.007 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0364 0.0364
Brugia malayi Cytochrome P450 family protein 0.007 1 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.007 1 1
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.007 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.007 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0013 0.0624 1
Brugia malayi ABC transporter family protein 0.0013 0.0624 0.0271
Leishmania major cytochrome p450-like protein 0.007 1 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.007 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0364 0.0364
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.007 1 1
Brugia malayi multidrug resistance protein 3 0.0013 0.0624 0.0271
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.007 1 0.5
Echinococcus granulosus cytochrome P450 2K1 0.007 1 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0013 0.0624 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.007 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0624 1
Trichomonas vaginalis abcb9, putative 0.0013 0.0624 1
Echinococcus multilocularis 0.007 1 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0013 0.0602 0.0602
Loa Loa (eye worm) hypothetical protein 0.0028 0.3063 0.2802
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.007 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0364 0.0364
Brugia malayi cytochrome P450 0.007 1 1
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.007 1 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.0013 0.0624 0.0624
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0624 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.6735 0.6612
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0013 0.0624 1
Leishmania major hypothetical protein, conserved 0.0028 0.3063 0.2601
Schistosoma mansoni hypothetical protein 0.0012 0.0578 0.0222
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0364 0.0364
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.007 1 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0013 0.0624 0.0624
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.3063 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0013 0.0624 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.007 1 0.5
Schistosoma mansoni multidrug resistance protein 0.0013 0.0624 0.0271
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0624 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.6735 0.6735
Loa Loa (eye worm) hypothetical protein 0.0013 0.0602 0.0247

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 6 % Percentage of growth inhibition of wild type Leishmania tropica lines at 15 microM. ChEMBL. 14736239
Inhibition (functional) = 6 % Percentage of growth inhibition of wild type Leishmania tropica Lines at 7 uM. ChEMBL. 14736239
Inhibition (functional) = 6 % Percentage of growth inhibition of wild type Leishmania tropica Lines at 3 uM. ChEMBL. 14736239
Inhibition (functional) = 6 % Percent growth inhibition of wild type Leishmania tropica at 1 uM ChEMBL. 14736239
Inhibition (functional) = 6 % Percentage of growth inhibition of multidrug resistance Leishmania tropica Lines at 1 uM. ChEMBL. 14736239
Inhibition (functional) = 11.2 % Percentage of growth inhibition of multidrug resistance Leishmania tropica Lines at 3 uM. ChEMBL. 14736239
Inhibition (functional) = 25.9 % Percentage of growth inhibition of multidrug resistance Leishmania tropica Lines at 7 uM. ChEMBL. 14736239
Inhibition (functional) = 77.6 % Percentage of growth inhibition of multidrug resistance Leishmania tropica Lines at 15 microM ChEMBL. 14736239

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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