Bioactive Compound Details

BioIDbio1530
NameORTHOSIPHONONE C
ChEMBL IDCHEMBL464115
Molecular FormulaC29H36O9
Molecular Weight528.6
Molecular Weight (Monoisotopic)528.2359
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsOrthosiphonone C
SmilesC=C[C@@]1(C)CC(=O)[C@H]2[C@](O)(C1=O)[C@H](OC(C)=O)C[C@H]1C(C)(C)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H](O)[C@@]12C
InchiInChI=1S/C29H36O9/c1-7-27(5)14-17(31)21-28(6)18(13-19(37-15(2)30)29(21,36)25(27)35)26(3,4)22(32)20(23(28)33)38-24(34)16-11-9-8-10-12-16/h7-12,18-23,32-33,36H,1,13-14H2,2-6H3/t18-,19+,20-,21+,22+,23-,27-,28-,29-/m0/s1
Inchi KeyHJGHLDCCNKXCAO-SKLQCFIISA-N
Molecular SpeciesNEUTRAL
Targets1.0
Bioactivities1.0
Np Likeness Score2.53
Records Key['3']
Records Name['orthosiphonone C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure