Bioactive Compound Details

BioIDbio90
NameSCOPARIC ACID C
ChEMBL IDCHEMBL478766
Molecular FormulaC26H32O5
Molecular Weight424.54
Molecular Weight (Monoisotopic)424.225
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
Synonymsscoparic acid C
SmilesC=C(C=O)CC[C@@H]1C(=C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O
InchiInChI=1S/C26H32O5/c1-17(16-27)11-12-20-18(2)15-21(31-23(28)19-9-6-5-7-10-19)22-25(20,3)13-8-14-26(22,4)24(29)30/h5-7,9-10,16,20-22H,1-2,8,11-15H2,3-4H3,(H,29,30)/t20-,21-,22-,25-,26-/m1/s1
Inchi KeyNTDJBAOUNYDJKY-YVIAOSTFSA-N
Molecular SpeciesACID
Targets1.0
Bioactivities1.0
Np Likeness Score2.44
Records Key['3, scoparic acid C']
Records Name['6-benzoyl-15-nor-14-oxo-8(17)-labden-18-oic acid']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure