Bioactive Compound Details

BioIDbio1489
NameBITUNGOLIDE C
ChEMBL IDCHEMBL488569
Molecular FormulaC25H33ClO5
Molecular Weight448.99
Molecular Weight (Monoisotopic)448.2017
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsBitungolide C
SmilesCC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)/C=C\C=C\c1cccc(O)c1Cl
InchiInChI=1S/C25H33ClO5/c1-4-18-12-13-23(30)31-25(18)17(3)14-16(2)22(29)15-20(27)10-6-5-8-19-9-7-11-21(28)24(19)26/h5-13,16-18,20,22,25,27-29H,4,14-15H2,1-3H3/b8-5+,10-6-/t16-,17-,18-,20-,22+,25-/m1/s1
Inchi KeyPYYRNYVESSAKJY-LBGQEUFOSA-N
Molecular SpeciesNEUTRAL
Targets5.0
Bioactivities8.0
Np Likeness Score2.05
Records Key['3']
Records Name['Bitungolide C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure