Bioactive Compound Details

BioIDbio1817
NameBRUGUIERIN C
ChEMBL IDCHEMBL503931
Molecular FormulaC48H86O6
Molecular Weight759.21
Molecular Weight (Monoisotopic)758.6424
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
Synonymsbruguierin C
SmilesCCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@@](C)(O)C/C=C/C(C)(C)OO)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InchiInChI=1S/C48H86O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-42(50)53-41-35-40(49)48(9)38(44(41,4)5)30-34-46(7)39(48)28-27-36-37(29-33-45(36,46)6)47(8,51)32-25-31-43(2,3)54-52/h25,31,36-41,49,51-52H,10-24,26-30,32-35H2,1-9H3/b31-25+/t36-,37+,38+,39+,40-,41+,45-,46-,47+,48+/m1/s1
Inchi KeyPNIOLRUIMUJAKL-MZOLOXAHSA-N
Molecular SpeciesNEUTRAL
Targets3.0
Bioactivities4.0
Np Likeness Score2.3
Records Key['3, bruguierin C']
Records Name['1beta,20(S)-dihydroxy-25-hydroperoxydammar-23-(24)-ene-3-O-stearate']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure