114

Source:http://linkedlifedata.com/resource/chembl/compound/114

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:synonym	synonym:114_ALPHA-BUNGAROTOXIN_TRADE_NAME
chemicalCompound:standardIn...	InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
chemicalCompound:standardIn...	LYTCVQQGCSNFJU-LKGYBJPKSA-N
chemicalCompound:canonicalS...	C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]5CC[C@@]6(C)O[C@@]7(C)C[C@H]8O[C@H]9C[C@H]%10O[C@@]%11(C)[C@@H](O)C[C@H](CC(=C)C=O)O[C@@H]%11C[C@@H]%10O[C@@H]9\C=C/C[C@]8(C)O[C@@H]7C[C@@H]6O[C@H]15
chemicalCompound:molecularF...	C50 H70 O14
chemicalCompound:moleculeId	114
chemicalCompound:mwFreebase	895.082
chemicalCompound:alogp	2.208
chemicalCompound:hba	14
chemicalCompound:hbd	1
chemicalCompound:psa	155.9
chemicalCompound:rtb	3
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	13.716
chemicalCompound:acdLogP	4.768
chemicalCompound:acdLogD	4.768
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	895.082
chemicalCompound:chemblId	CHEMBL216458
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100114
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:prefName	ALPHA-BUNGAROTOXIN
chemicalCompound:activity	activity:861951, activity:861952