400684

Source:http://linkedlifedata.com/resource/chembl/compound/400684

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C38H56O13/c1-18(2)6-11-27(41)19(3)38(46)30(15-26-25-9-7-21-14-22(40)8-10-23(21)24(25)12-13-37(26,38)5)50-36-34(49-20(4)39)33(29(43)17-48-36)51-35-32(45)31(44)28(42)16-47-35/h8,10,14,18-19,24-26,28-36,40,42-46H,6-7,9,11-13,15-17H2,1-5H3/t19-,24-,25-,26+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38-/m1/s1
chemicalCompound:standardIn...	QFOJNOCFPYWSMQ-HGWITXLJSA-N
chemicalCompound:canonicalS...	CC(C)CCC(=O)[C@@H](C)[C@@]1(O)[C@H](C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)O[C@H]5OC[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5OC(=O)C
chemicalCompound:molecularF...	C38 H56 O13
chemicalCompound:moleculeId	400684
chemicalCompound:mwFreebase	720.843
chemicalCompound:alogp	2.757
chemicalCompound:hba	13
chemicalCompound:hbd	6
chemicalCompound:psa	201.67
chemicalCompound:rtb	11
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	3
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	10.231
chemicalCompound:acdLogP	3.658
chemicalCompound:acdLogD	3.658
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	720.843
chemicalCompound:chemblId	CHEMBL236456
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:500684
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:1980515, activity:1980520