|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3
|
|
chemicalCompound:standardIn... |
JGQBYBXYRUCBQY-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC1CC(=O)c2c(O)c3c(O)cc(O)c(c4c(O)cc(O)c5c(O)c6C(=O)CC(C)Oc6cc45)c3cc2O1
|
|
chemicalCompound:molecularF... |
C28H22O10
|
|
chemicalCompound:moleculeId |
504920
|
|
chemicalCompound:mwFreebase |
518.468
|
|
chemicalCompound:alogp |
3.783
|
|
chemicalCompound:hba |
10
|
|
chemicalCompound:hbd |
6
|
|
chemicalCompound:psa |
173.98
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
2
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
3.465
|
|
chemicalCompound:acdLogP |
6.296
|
|
chemicalCompound:acdLogD |
1.791
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
518.468
|
|
chemicalCompound:chemblId |
CHEMBL463175
|
|
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 |
CEPHALOCHROMIN
|
|
chemicalCompound:activity |
activity:2425762,
activity:3629267,
activity:3672875,
activity:3707702,
activity:3767025,
activity:3771079,
activity:3798800,
activity:3826209,
activity:3855503,
activity:3947553,
activity:4015777,
activity:4034388,
activity:4095127,
activity:4106705,
activity:4148022,
activity:4227797,
activity:4277664,
activity:4329926,
activity:4399770,
activity:4432891,
activity:4478138,
activity:4514808,
activity:4561385,
activity:4626705,
activity:4690378,
activity:4721465,
activity:4721976,
activity:4744419,
activity:4749455,
activity:4782358,
activity:4832005,
activity:4890167,
activity:4900839,
activity:4929712,
activity:4946113,
activity:4953013,
activity:4990319,
activity:4992715,
activity:4998557,
activity:5019094,
activity:5020019,
activity:5030545,
activity:5398939,
activity:5421405,
activity:5506917,
activity:5509428,
activity:5510125,
activity:5525552,
activity:5635472,
activity:5651200,
activity:5785674,
activity:5799074,
activity:5841088,
activity:5966449,
activity:5970252,
activity:5979265,
activity:6446717,
activity:6555233,
activity:6648364,
activity:6765421,
activity:6773989,
activity:6840060,
activity:6868582,
activity:6924044,
activity:7005592,
activity:7015779
|
