Bioactive Compound Details

BioIDbio218
NameCALEIN C
ChEMBL IDCHEMBL2047550
Molecular FormulaC22H28O8
Molecular Weight420.46
Molecular Weight (Monoisotopic)420.1784
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsCalein C
SmilesC=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12
InchiInChI=1S/C22H28O8/c1-7-12(3)20(25)30-18-17-13(4)21(26)29-15(17)10-11(2)8-9-16(24)22(6,27)19(18)28-14(5)23/h7-9,11,15,17-19,27H,4,10H2,1-3,5-6H3/b9-8-,12-7+/t11-,15+,17-,18-,19+,22-/m0/s1
Inchi KeyDXPFQBFCOCKNEU-RMCHFIGYSA-N
Molecular SpeciesNEUTRAL
Targets2.0
Bioactivities3.0
Np Likeness Score3.38
Records Key['4', '47']
Records Name['calein C', 'Calein C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure