Bioactive Compound Details

BioIDbio1042
NameSIMPLEXTONE C
ChEMBL IDCHEMBL2332687
Molecular FormulaC18H30O4
Molecular Weight310.43
Molecular Weight (Monoisotopic)310.2144
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsSimplextone C
SmilesCC/C=C/[C@H]1C[C@](O)(CC)[C@@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@H]1C
InchiInChI=1S/C18H30O4/c1-5-8-9-13-11-17(21,6-2)16(12(13)4)18(7-3)14(19)10-15(20)22-18/h8-9,12-14,16,19,21H,5-7,10-11H2,1-4H3/b9-8+/t12-,13+,14+,16+,17-,18-/m1/s1
Inchi KeyVUYLBQKFSMHJLC-SZMVJDQQSA-N
Molecular SpeciesNEUTRAL
Targets5.0
Bioactivities6.0
Np Likeness Score2.85
Records Key['3']
Records Name['Simplextone C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure