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  


Substructure search Similarity search

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

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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