545657

Source:http://linkedlifedata.com/resource/chembl/compound/545657

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:691
chemicalCompound:standardIn...	InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10?,13?,15-,17?,22?,27-;/m0./s1
chemicalCompound:standardIn...	MWWSFMDVAYGXBV-FGBJBKNOSA-N
chemicalCompound:canonicalS...	Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO
chemicalCompound:molecularF...	C27H30ClNO11
chemicalCompound:moleculeId	545657
chemicalCompound:mwFreebase	543.519
chemicalCompound:alogp	-0.044
chemicalCompound:hba	12
chemicalCompound:hbd	6
chemicalCompound:psa	206.07
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	3
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	7.351
chemicalCompound:acdLogP	0.239
chemicalCompound:acdLogD	-1.467
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	579.98
chemicalCompound:acdMostBpk...	8.677
chemicalCompound:chemblId	CHEMBL543353
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:645657
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:8242568, activity:8250094, activity:8266053, activity:8279304, activity:8299591, activity:8314659, activity:8365173, activity:8397293, activity:8404846, activity:8416155, activity:8434415, activity:8446790, activity:8468055, activity:8502306, activity:8505465, activity:8519917, activity:8546111, activity:8557177, activity:8576473, activity:8596627, activity:8631111, activity:8633701, activity:8657615, activity:8687828, activity:8720663, activity:8743006, activity:8768416, activity:8775354, activity:8804948, activity:8839930, activity:8847013, activity:8891557, activity:8908006, activity:8925014, activity:8928687, activity:8955081, activity:8971433, activity:8996845, activity:9048259, activity:9050962, activity:9065373, activity:9072127, activity:9086357, activity:9096198, activity:9097512, activity:9134001, activity:9176405, activity:9188666, activity:9195388, activity:9223289, activity:9228252, activity:9268937, activity:9284798, activity:9292237, activity:9344586, activity:9358390, activity:9360709, activity:9366764, activity:9412173, activity:9414016, activity:9434674, activity:9439570, activity:9450510, activity:9492856, activity:9558138