Bioactive Compound Details

BioIDbio947
NameTHEONELLASTEROL C
ChEMBL IDCHEMBL1782599
Molecular FormulaC30H48O2
Molecular Weight440.71
Molecular Weight (Monoisotopic)440.3654
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsTheonellasterol C
SmilesC=C1[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@H]1C(=O)C[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]1(C)CC3
InchiInChI=1S/C30H48O2/c1-8-21(18(2)3)10-9-19(4)25-17-27(32)28-22-11-12-23-20(5)26(31)14-16-29(23,6)24(22)13-15-30(25,28)7/h18-19,21,23,25-26,28,31H,5,8-17H2,1-4,6-7H3/t19-,21+,23+,25-,26+,28-,29+,30-/m1/s1
Inchi KeySRPXWUUCXMMCIM-OURBDJLXSA-N
Molecular SpeciesNEUTRAL
Targets2.0
Bioactivities3.0
Np Likeness Score2.91
Records Key['2, Theonellasterol C']
Records Name['3beta-hydroxy-4-methylene-24(S)-ethylcholest-8(9)-en-15-one']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure