Detailed information for compound 502275

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 586.627 | Formula: C31H38O11
  • H donors: 0 H acceptors: 5 LogP: 2.26 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)C[C@H]2[C@]1(C)C(=O)[C@@]1(OC(=O)C)C[C@@]3([C@@](O2)(C1=C)CC(=O)O[C@H]3c1ccoc1)C
  • InChi: 1S/C31H38O11/c1-16-30(41-18(3)33)15-28(6)25(19-9-10-38-14-19)40-24(35)13-31(16,28)42-22-12-21(39-17(2)32)27(4,5)20(11-23(34)37-8)29(22,7)26(30)36/h9-10,14,20-22,25H,1,11-13,15H2,2-8H3/t20-,21+,22-,25-,28-,29+,30+,31-/m0/s1
  • InChiKey: VBUVTRXWAVCMCB-YAVIGIRXSA-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 voltage and ligand gated potassium channel, putative 0.0068 0.0444 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.0084 0.0088
Loa Loa (eye worm) hypothetical protein 0.0223 0.2708 0.2708
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0223 0.2708 0.2708
Echinococcus granulosus geminin 0.0173 0.1982 0.2063
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0148 0.1615 0.1707
Brugia malayi hypothetical protein 0.0231 0.2828 0.2828
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.0084 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0073 0.0514 0.0514
Echinococcus multilocularis survival motor neuron protein 1 0.0231 0.2828 0.2989
Echinococcus multilocularis serotonin transporter 0.0223 0.2708 0.2863
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.0084 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.2708 0.2708
Schistosoma mansoni hypothetical protein 0.0047 0.0136 0.0457
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0073 0.0514 0.0544
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0031 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0223 0.2708 0.9108
Echinococcus granulosus hypothetical protein 0.0694 0.9606 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.2828 0.2828
Loa Loa (eye worm) norepinephrine transporter 0.0223 0.2708 0.2708
Schistosoma mansoni hypothetical protein 0.0173 0.1982 0.6666
Treponema pallidum sodium- and chloride- dependent transporter 0.0223 0.2708 0.5
Schistosoma mansoni voltage-gated potassium channel 0.008 0.0612 0.206
Loa Loa (eye worm) hypothetical protein 0.0368 0.484 0.484
Schistosoma mansoni survival motor neuron protein 0.0047 0.0136 0.0457
Loa Loa (eye worm) solute carrier family 6 member 4 0.0223 0.2708 0.2708
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0148 0.1615 0.5432
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0136 0.0136
Schistosoma mansoni hypothetical protein 0.0173 0.1982 0.6666
Onchocerca volvulus 0.0223 0.2708 1
Leishmania major C-8 sterol isomerase-like protein 0.0721 1 0.5
Echinococcus multilocularis geminin 0.0173 0.1982 0.2095
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.0084 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0223 0.2708 0.9108
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0721 1 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0144 0.1555 0.1618
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0241 0.2974 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0721 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0223 0.2708 0.2708
Loa Loa (eye worm) hypothetical protein 0.0721 1 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0038 0 0.5
Echinococcus multilocularis conserved hypothetical protein 0.0684 0.9461 1
Loa Loa (eye worm) serotonin transporter b 0.0223 0.2708 0.2708
Echinococcus granulosus serotonin transporter 0.0223 0.2708 0.2819
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0068 0.0444 1
Echinococcus granulosus leukotriene A 4 hydrolase 0.0241 0.2974 0.3095
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0031 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0073 0.0514 0.0535
Onchocerca volvulus 0.0047 0.0136 0.0502
Schistosoma mansoni voltage-gated potassium channel 0.008 0.0612 0.206
Loa Loa (eye worm) hypothetical protein 0.0063 0.0373 0.0373
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0031 0.5
Loa Loa (eye worm) acetyltransferase 0.0148 0.1615 0.1615
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0241 0.2974 0.2974
Echinococcus granulosus survival motor neuron protein 1 0.0231 0.2828 0.2944
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0241 0.2974 0.3143
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0073 0.0514 0.0514
Brugia malayi hypothetical protein 0.0111 0.1068 0.1068
Brugia malayi acetyltransferase, GNAT family protein 0.0148 0.1615 0.1615

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human A549 cells by MTT assay ChEMBL. 17655260
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human K562 cells by MTT assay ChEMBL. 17655260
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human A549 cells by MTT assay ChEMBL. 17655260
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human K562 cells by MTT assay ChEMBL. 17655260

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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