|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C42H26O12/c1-15-8-5-12-22-24(15)36(46)33(41(51)53-22)31-32(34-37(47)25-16(2)9-6-13-23(25)54-42(34)52)40(50)30-26(17(3)14-21(44)29(30)39(31)49)27-18(4)35(45)19-10-7-11-20(43)28(19)38(27)48/h5-14,43-44,46-47H,1-4H3
|
|
chemicalCompound:standardIn... |
UDHCJQLFFYNMNT-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC1=C(C(=O)c2c(O)cccc2C1=O)c3c(C)cc(O)c4C(=O)C(=C(C(=O)c34)C5=C(O)c6c(C)cccc6OC5=O)C7=C(O)c8c(C)cccc8OC7=O
|
|
chemicalCompound:molecularF... |
C42H26O12
|
|
chemicalCompound:moleculeId |
704645
|
|
chemicalCompound:mwFreebase |
722.649
|
|
chemicalCompound:alogp |
6.527
|
|
chemicalCompound:hba |
12
|
|
chemicalCompound:hbd |
4
|
|
chemicalCompound:psa |
201.8
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
3
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
4.5
|
|
chemicalCompound:acdLogP |
15.079
|
|
chemicalCompound:acdLogD |
9.875
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
722.649
|
|
chemicalCompound:chemblId |
CHEMBL1255666
|
|
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:prefName |
DIOSPYRONE
|
|
chemicalCompound:activity |
activity:3483066,
activity:3483067,
activity:3483068,
activity:3483069,
activity:3483070,
activity:3483071,
activity:3483072,
activity:3483073,
activity:3483074,
activity:3483075,
activity:3483076,
activity:3483077,
activity:3483078,
activity:3483079,
activity:3483080,
activity:3483081,
activity:3483082,
activity:3483083,
activity:3483084,
activity:3483085,
activity:3483086,
activity:3483087,
activity:3483088,
activity:3483089,
activity:3483090,
activity:3483091,
activity:3483092,
activity:3483093,
activity:3483094,
activity:3483095,
activity:3483096,
activity:3483097,
activity:3483098,
activity:3483099,
activity:3483100,
activity:3483101,
activity:3483102,
activity:3483103,
activity:3483104,
activity:3483105,
activity:3483106,
activity:3483107
|
