Bioactive Compound Details

BioIDbio1213
NamePITHEDULOSIDE C
ChEMBL IDCHEMBL1765596
Molecular FormulaC46H74O16
Molecular Weight883.08
Molecular Weight (Monoisotopic)882.4977
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsPitheduloside C
SmilesCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InchiInChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1
Inchi KeyWBBKABSSSHJZGN-WCSFHXAVSA-N
Molecular SpeciesACID
Targets6.0
Bioactivities14.0
Np Likeness Score2.61
Records Key['pitheduloside C', '19', '6']
Records Name['pitheduloside C', 'pitheduloside C', '3-O-[alpha-L-arabinopyranosyl(1_>2)-alpha-L-arabinopyranosyl(1_>6)]-beta-D-glucopyranosyl oleanolic acid']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure