|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C33H30O12/c1-40-28-13-22(4-7-25(28)34)31(37)43-16-19-10-20(17-44-32(38)23-5-8-26(35)29(14-23)41-2)12-21(11-19)18-45-33(39)24-6-9-27(36)30(15-24)42-3/h4-15,34-36H,16-18H2,1-3H3
|
|
chemicalCompound:standardIn... |
SRTMPHPQVYKQHX-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1cc(ccc1O)C(=O)OCc2cc(COC(=O)c3ccc(O)c(OC)c3)cc(COC(=O)c4ccc(O)c(OC)c4)c2
|
|
chemicalCompound:molecularF... |
C33H30O12
|
|
chemicalCompound:moleculeId |
645994
|
|
chemicalCompound:mwFreebase |
618.584
|
|
chemicalCompound:alogp |
5.371
|
|
chemicalCompound:hba |
12
|
|
chemicalCompound:hbd |
3
|
|
chemicalCompound:psa |
167.27
|
|
chemicalCompound:rtb |
15
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
3
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
7.681
|
|
chemicalCompound:acdLogP |
7.424
|
|
chemicalCompound:acdLogD |
7.215
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
618.584
|
|
chemicalCompound:chemblId |
CHEMBL1163275
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
activity:3324414,
activity:3324450,
activity:3324486,
activity:3324522,
activity:3345459,
activity:3345499,
activity:3345515,
activity:3345534,
activity:3345570,
activity:3345606,
activity:3345642,
activity:3345678,
activity:3345714
|
