Bioactive Compound Details

BioIDbio79
NameNone
ChEMBL IDCHEMBL2087541
Molecular FormulaC30H48O7
Molecular Weight520.71
Molecular Weight (Monoisotopic)520.34
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsAjugasterone C 20,22-Acetonide
SmilesCC(C)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InchiInChI=1S/C30H48O7/c1-16(2)8-9-24-29(7,37-26(3,4)36-24)23-10-11-30(35)18-13-19(31)17-12-20(32)21(33)14-27(17,5)25(18)22(34)15-28(23,30)6/h13,16-17,20-25,32-35H,8-12,14-15H2,1-7H3/t17-,20+,21-,22+,23-,24+,25+,27-,28+,29+,30+/m0/s1
Inchi KeyHNFIAGLFDMBJTE-DISVCFHPSA-N
Molecular SpeciesNEUTRAL
Targets1.0
Bioactivities4.0
Np Likeness Score3.36
Records Key['51']
Records Name['Ajugasterone C 20,22-acetonide']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure