498786

Source:http://linkedlifedata.com/resource/chembl/compound/498786

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/C21H26O3/c1-21-9-8-16-15-6-4-14(22)10-12(15)2-5-17(16)18(21)11-13-3-7-19(23)24-20(13)21/h4,6,10,13,16-18,20,22H,2-3,5,7-9,11H2,1H3/t13-,16-,17-,18+,20-,21+/m1/s1
chemicalCompound:standardIn...	MJBLVJGTJSGZKF-VAHKDLLLSA-N
chemicalCompound:canonicalS...	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H]5CCC(=O)O[C@@H]25
chemicalCompound:molecularF...	C21H26O3
chemicalCompound:moleculeId	498786
chemicalCompound:mwFreebase	326.429
chemicalCompound:alogp	4.375
chemicalCompound:hba	3
chemicalCompound:hbd	1
chemicalCompound:psa	46.53
chemicalCompound:rtb	0
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	10.27
chemicalCompound:acdLogP	4.411
chemicalCompound:acdLogD	4.411
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	326.429
chemicalCompound:chemblId	CHEMBL477881
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:598786
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:2403609, activity:2403636