|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H20O8/c22-16-6-2-14(12-18(16)24)4-8-20(26)28-10-1-11-29-21(27)9-5-15-3-7-17(23)19(25)13-15/h2-9,12-13,22-25H,1,10-11H2/b8-4+,9-5+
|
|
chemicalCompound:standardIn... |
QUBPJJHCAOTXEB-KBXRYBNXSA-N
|
|
chemicalCompound:canonicalS... |
Oc1ccc(\C=C\C(=O)OCCCOC(=O)\C=C\c2ccc(O)c(O)c2)cc1O
|
|
chemicalCompound:molecularF... |
C21 H20 O8
|
|
chemicalCompound:moleculeId |
43609
|
|
chemicalCompound:mwFreebase |
400.379
|
|
chemicalCompound:alogp |
3.219
|
|
chemicalCompound:hba |
8
|
|
chemicalCompound:hbd |
4
|
|
chemicalCompound:psa |
133.52
|
|
chemicalCompound:rtb |
10
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
9.02
|
|
chemicalCompound:acdLogP |
3.77
|
|
chemicalCompound:acdLogD |
3.754
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
400.379
|
|
chemicalCompound:chemblId |
CHEMBL31026
|
|
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:533697,
activity:533698,
activity:533699,
activity:533700,
activity:957738,
activity:957739,
activity:957740,
activity:957741,
activity:8252580,
activity:8258693,
activity:8312543,
activity:8327717,
activity:8413429,
activity:8433503,
activity:8486680,
activity:8513414,
activity:8533177,
activity:8609781,
activity:8666247,
activity:8690671,
activity:8781393,
activity:8784014,
activity:8818213,
activity:8861494,
activity:8916709,
activity:8937327,
activity:8980115,
activity:9013241,
activity:9075253,
activity:9103899,
activity:9110344,
activity:9197390,
activity:9230377,
activity:9241270,
activity:9298929,
activity:9315599,
activity:9379672,
activity:9452203,
activity:9459176,
activity:9525990,
activity:9632748,
activity:9714547,
activity:9725049,
activity:9804529,
activity:9876040,
activity:9900867,
activity:9934561,
activity:9972405,
activity:9978782,
activity:10033471,
activity:10093715,
activity:10157487,
activity:10181193,
activity:10192781,
activity:10226059,
activity:10265628,
activity:10281001,
activity:10381488,
activity:10406505,
activity:10451057,
activity:10507038,
activity:10603867,
activity:10615408,
activity:10713347,
activity:10729273,
activity:10806121
|
