55722

Source:http://linkedlifedata.com/resource/chembl/compound/55722

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1
chemicalCompound:standardIn...	MOJZMWJRUKIQGL-XILRTYJMSA-N
chemicalCompound:canonicalS...	O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c7ccc(O)c(O)c7)c8ccc(O)c(O)c8)c2O[C@@H]1c9ccc(O)c(O)c9
chemicalCompound:molecularF...	C45H38O18
chemicalCompound:moleculeId	55722
chemicalCompound:mwFreebase	866.772
chemicalCompound:alogp	5.108
chemicalCompound:hba	18
chemicalCompound:hbd	15
chemicalCompound:psa	331.14
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	4
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	9.192
chemicalCompound:acdLogP	0.753
chemicalCompound:acdLogD	0.746
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	866.772
chemicalCompound:chemblId	CHEMBL290632
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:155722
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:activity	activity:653324, activity:653325, activity:653326, activity:653327, activity:653328, activity:2201140, activity:2201197, activity:2201254, activity:2201311, activity:2201369, activity:2534689, activity:2534690, activity:2534717, activity:2534718, activity:2534745, activity:2534746, activity:2534773, activity:2534774, activity:2534801, activity:2534802, activity:2534829, activity:2534830, activity:2534857, activity:2534858, activity:2534878, activity:2534888, activity:2534889, activity:2554686, activity:2554687, activity:2554688, activity:2554689, activity:2554690, activity:2554691, activity:3102493, activity:3102498, activity:3102499