Bioactive Compound Details

BioIDbio1445
NamePEDUNCULOSUMOSIDE C
ChEMBL IDCHEMBL1773497
Molecular FormulaC33H40O17
Molecular Weight708.67
Molecular Weight (Monoisotopic)708.2265
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsPedunculosumoside C
SmilesCC(C)=CCc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2CO)cc(O)c1O
InchiInChI=1S/C33H40O17/c1-12(2)3-4-13-5-14(6-18(38)23(13)39)30-16(9-34)24(40)22-17(37)7-15(8-19(22)47-30)46-33-31(28(44)26(42)21(11-36)49-33)50-32-29(45)27(43)25(41)20(10-35)48-32/h3,5-8,20-21,25-29,31-39,41-45H,4,9-11H2,1-2H3/t20-,21-,25-,26-,27+,28+,29-,31-,32+,33-/m1/s1
Inchi KeyZDGISMQFYIDRSP-KZGGGLRYSA-N
Molecular SpeciesNEUTRAL
Targets2.0
Bioactivities2.0
Np Likeness Score2.08
Records Key['3, Pedunculosumoside C']
Records Name[5'-(3-methyl-2-buten-1-yl)ophioglonol 7-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside ophioglonol"]"
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure