Bioactive Compound Details

BioIDbio1439
NameBruceantinoside C
ChEMBL IDCHEMBL2368537
Molecular FormulaC36H48O18
Molecular Weight768.76
Molecular Weight (Monoisotopic)768.2841
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsBruceantinoside C|Bruceantinoside-C
SmilesCOC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C(=O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C[C@@H](C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)[C@@H]24
InchiInChI=1S/C36H48O18/c1-13-8-17(50-31-23(42)22(41)21(40)18(11-37)51-31)28(44)34(6)16(13)10-19-35-12-49-36(32(47)48-7,29(45)24(43)26(34)35)27(35)25(30(46)52-19)53-20(39)9-14(2)33(4,5)54-15(3)38/h8-9,13,16,18-19,21-27,29,31,37,40-43,45H,10-12H2,1-7H3/b14-9+/t13-,16+,18-,19-,21-,22+,23-,24-,25-,26-,27-,29+,31-,34+,35-,36-/m1/s1
Inchi KeyXJIAVYYCXSQJAZ-SRHNQKLESA-N
Molecular SpeciesNEUTRAL
Targets5.0
Bioactivities5.0
Np Likeness Score3.21
Records Key['17 (Bruceantinoside-C)', '1']
Records Name['Bruceantinoside-C', 'Bruceantinoside C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure