|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
|
|
chemicalCompound:standardIn... |
AYMYWHCQALZEGT-ORCRQEGFSA-N
|
|
chemicalCompound:canonicalS... |
Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1
|
|
chemicalCompound:molecularF... |
C15H12O5
|
|
chemicalCompound:moleculeId |
210267
|
|
chemicalCompound:mwFreebase |
272.253
|
|
chemicalCompound:alogp |
2.734
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
4
|
|
chemicalCompound:psa |
97.99
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
7.437
|
|
chemicalCompound:acdLogP |
2.405
|
|
chemicalCompound:acdLogD |
1.998
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
272.253
|
|
chemicalCompound:chemblId |
CHEMBL128000
|
|
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 |
BUTEIN
|
|
chemicalCompound:activity |
activity:447209,
activity:447210,
activity:447211,
activity:447212,
activity:492660,
activity:492661,
activity:828163,
activity:828164,
activity:828165,
activity:988065,
activity:1816187,
activity:1816191,
activity:1816198,
activity:1816202,
activity:1816206,
activity:2054113,
activity:2228656,
activity:2228670,
activity:2228671,
activity:2228672,
activity:2228673,
activity:2547490,
activity:2547491,
activity:2559958,
activity:2559984,
activity:2560010,
activity:2560036,
activity:2560062,
activity:2560088,
activity:2560122,
activity:2985687,
activity:3129788,
activity:3129882,
activity:3129911,
activity:3186688,
activity:4564445,
activity:4835976,
activity:5139657,
activity:5139679,
activity:5335950,
activity:6197399,
activity:6197444,
activity:6197571,
activity:6197591,
activity:6197636,
activity:6322506,
activity:6439553,
activity:7037018,
activity:8279924,
activity:8294772,
activity:8344716,
activity:8355446,
activity:8378727,
activity:8442862,
activity:8467278,
activity:8536326,
activity:8552002,
activity:8616858,
activity:8632809,
activity:8697793,
activity:8700171,
activity:8737624,
activity:8749011,
activity:8839365,
activity:8841614,
activity:8872806
|
