Bioactive Compound Details

BioIDbio1061
NameISOADENOLIN C
ChEMBL IDCHEMBL1802168
Molecular FormulaC21H30O7
Molecular Weight394.46
Molecular Weight (Monoisotopic)394.1992
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
Synonymsisoadenolin C
SmilesCOC[C@H]1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@H](O)[C@]52[C@@H]3CC[C@@H]14
InchiInChI=1S/C21H30O7/c1-18(2)7-6-12(22)19-11-5-4-9-10(8-26-3)14(23)20(11)16(9)27-17(19)28-21(20,25)15(24)13(18)19/h9-13,15-17,22,24-25H,4-8H2,1-3H3/t9-,10+,11-,12-,13+,15-,16-,17-,19-,20-,21+/m0/s1
Inchi KeyYJQFQYKJRHXIQA-IMUWAXJVSA-N
Molecular SpeciesNEUTRAL
Targets5.0
Bioactivities5.0
Np Likeness Score3.76
Records Key['3, isoadenolin C']
Records Name['16(S)-1alpha,6beta,7beta-trihydroxy-17-methoxy-7alpha,20:14alpha,20-diepoxy-ent-kaur-15-one']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure