Detailed information for compound 504048

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.509 | Formula: C26H30O12
  • H donors: 4 H acceptors: 6 LogP: -0.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@@H](O[C@]23C(=O)O[C@H]([C@H]4[C@@H]2O4)[C@@H]2[C@@]3(C)CC=C3[C@@]2(C)C[C@@H](OC3=O)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C26H30O12/c1-24-7-12(10-4-6-33-9-10)34-21(31)11(24)3-5-25(2)19(24)17-18-20(36-18)26(25,23(32)37-17)38-22-16(30)15(29)14(28)13(8-27)35-22/h3-4,6,9,12-20,22,27-30H,5,7-8H2,1-2H3/t12-,13-,14-,15+,16-,17-,18+,19+,20+,22+,24-,25-,26+/m1/s1
  • InChiKey: PPILOQQTEQXAMT-HSWSLHEESA-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
Plasmodium vivax DNA polymerase alpha, putative 0.009 0.0371 1
Brugia malayi RNase H family protein 0.0091 0.0381 0.1575
Trypanosoma brucei ribonuclease H1 0.0091 0.0381 0.0381
Brugia malayi DNA polymerase I family protein 0.0204 0.242 1
Trypanosoma cruzi thymidine kinase, putative 0.0242 0.3111 0.3111
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0296 0.4071 0.4071
Trypanosoma cruzi ribonuclease H1, putative 0.0091 0.0381 0.0381
Leishmania major ribonuclease H1, putative 0.0091 0.0381 0.0381
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0088 0.0326 0.0326
Giardia lamblia Ribonuclease H 0.0091 0.0381 0.1225
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0625 1 1
Mycobacterium ulcerans hypothetical protein 0.0329 0.4673 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0625 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.1502 0.6205
Echinococcus granulosus DNA polymerase subunit gamma 0.0204 0.242 1
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.007 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0107 0.0673 0.0673
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0111 0.075 0.076
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0625 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0088 0.0326 0.0326
Echinococcus multilocularis ribonuclease H1 0.0091 0.0381 0.1575
Mycobacterium tuberculosis Conserved hypothetical protein 0.0329 0.4673 1
Echinococcus multilocularis hypothetical protein 0.0204 0.242 1
Echinococcus granulosus ribonuclease H1 0.0091 0.0381 0.1575
Trichomonas vaginalis thymidine kinase, putative 0.0242 0.3111 1
Trypanosoma cruzi ribonuclease H1, putative 0.0091 0.0381 0.0381
Trichomonas vaginalis thymidine kinase, putative 0.0242 0.3111 1
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0153 0.1502 1
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0111 0.075 0.31
Trypanosoma brucei unspecified product 0.0105 0.0633 0.0633
Trypanosoma brucei thymidine kinase 0.0242 0.3111 0.3111
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.009 0.0371 0.6641
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0091 0.0381 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0296 0.4071 0.4071
Schistosoma mansoni phosphoglucomutase 0.0091 0.0381 0.0386
Trypanosoma cruzi thymidine kinase, putative 0.0242 0.3111 0.3111
Trichomonas vaginalis ribonuclease H1, putative 0.0091 0.0381 0.1225
Trypanosoma brucei hypothetical protein, conserved 0.0105 0.0633 0.0633
Trichomonas vaginalis thymidine kinase, putative 0.0242 0.3111 1
Toxoplasma gondii hypothetical protein 0.0101 0.0559 1
Schistosoma mansoni phosphoglucomutase 0.0091 0.0381 0.0386
Brugia malayi DNA polymerase alpha catalytic subunit 0.009 0.0371 0.1534
Plasmodium falciparum thymidylate kinase 0.007 0 0.5
Giardia lamblia DNA polymerase alpha subunit A 0.0094 0.0443 0.1423
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0105 0.0633 0.0633
Loa Loa (eye worm) hypothetical protein 0.0204 0.242 1
Leishmania major thymidine kinase, putative 0.0242 0.3111 0.3111
Trypanosoma brucei RNA helicase, putative 0.0618 0.9873 0.9873
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0088 0.0326 0.0326
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0296 0.4071 0.4071
Entamoeba histolytica thymidine kinase, putative 0.0242 0.3111 1
Trypanosoma brucei ingi protein (ORF1) 0.0105 0.0633 0.0633
Brugia malayi RNase H family protein 0.0091 0.0381 0.1575
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0088 0.0326 0.0326
Trypanosoma brucei ingi protein (ORF1) 0.0105 0.0633 0.0633
Brugia malayi RNase H family protein 0.0091 0.0381 0.1575
Giardia lamblia Thymidine kinase 0.0242 0.3111 1
Schistosoma mansoni DNA polymerase gamma 0.0204 0.242 0.2452
Treponema pallidum ribonuclease H (rnhA) 0.0091 0.0381 1
Toxoplasma gondii ribonuclease HI protein 0.0091 0.0381 0.6817
Chlamydia trachomatis thymidylate kinase 0.007 0 0.5
Onchocerca volvulus Ribonuclease H1 homolog 0.0091 0.0381 0.2538
Schistosoma mansoni phosphoglucomutase 0.0091 0.0381 0.0386
Schistosoma mansoni hypothetical protein 0.0618 0.9873 1
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0111 0.075 0.31

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 17.12 % Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 50 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 0.5 hrs ChEMBL. 18829331
Activity (functional) = 18.18 % Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 50 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 1 hr ChEMBL. 18829331
Activity (functional) = 18.48 % Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 50 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 5 hrs ChEMBL. 18829331
Activity (functional) = 18.67 % Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 100 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 0.5 hrs ChEMBL. 18829331
Activity (functional) = 18.99 % Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 50 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 2 hrs ChEMBL. 18829331
Activity (functional) = 20.36 % Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 50 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 3 hrs ChEMBL. 18829331
Activity (functional) = 20.89 % Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 50 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 4 hrs ChEMBL. 18829331
Activity (functional) = 23.03 % Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 100 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 1 hr ChEMBL. 18829331
Activity (functional) = 24.8 % Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 100 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 5 hrs ChEMBL. 18829331
Activity (functional) = 25.03 % Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 100 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 3 hrs ChEMBL. 18829331
Activity (functional) = 25.07 % Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 100 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 2 hrs ChEMBL. 18829331
Activity (functional) = 25.25 % Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 100 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 4 hrs ChEMBL. 18829331
IC50 (ADMET) > 100 uM Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation ChEMBL. 17994701
IC50 (ADMET) > 100 uM Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation ChEMBL. 17994701

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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