|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C40H46O12/c1-23(25-13-35(41-3)39(45-7)36(14-25)42-4)27-17-31-33(51-21-49-31)19-29(27)47-11-9-10-12-48-30-20-34-32(50-22-52-34)18-28(30)24(2)26-15-37(43-5)40(46-8)38(16-26)44-6/h13-20,23-24H,9-12,21-22H2,1-8H3
|
|
chemicalCompound:standardIn... |
RKOAERBZYROYTK-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1cc(cc(OC)c1OC)C(C)c2cc3OCOc3cc2OCCCCOc4cc5OCOc5cc4C(C)c6cc(OC)c(OC)c(OC)c6
|
|
chemicalCompound:molecularF... |
C40H46O12
|
|
chemicalCompound:moleculeId |
1286618
|
|
chemicalCompound:mwFreebase |
718.786
|
|
chemicalCompound:alogp |
7.978
|
|
chemicalCompound:hba |
12
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
110.76
|
|
chemicalCompound:rtb |
17
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
3
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
9.26
|
|
chemicalCompound:acdLogD |
9.26
|
|
chemicalCompound:fullMwt |
718.786
|
|
chemicalCompound:chemblId |
CHEMBL1965327
|
|
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:8285048,
activity:8334967,
activity:8354434,
activity:8435207,
activity:8475356,
activity:8544453,
activity:8560100,
activity:8636698,
activity:8692460,
activity:8736763,
activity:8739305,
activity:8840754,
activity:8871812,
activity:8892361,
activity:8955803,
activity:9006409,
activity:9136666,
activity:9138963,
activity:9154976,
activity:9224108,
activity:9256516,
activity:9325249,
activity:9327636,
activity:9328733,
activity:9405982,
activity:9478139,
activity:9489304,
activity:9639160,
activity:9658025,
activity:9745205,
activity:9751271,
activity:9830019,
activity:9856630,
activity:9898041,
activity:9928223,
activity:9960758,
activity:10050505,
activity:10092359,
activity:10095765,
activity:10141206,
activity:10214562,
activity:10252403,
activity:10291424,
activity:10333457,
activity:10408255,
activity:10448023,
activity:10497231,
activity:10529023,
activity:10559212,
activity:10561084,
activity:10637052,
activity:10656135,
activity:10689359,
activity:10744034,
activity:10762402
|
