Bioactive Compound Details

BioIDbio1630
NameHETEROGENOSIDE C
ChEMBL IDCHEMBL585187
Molecular FormulaC47H78O18
Molecular Weight931.12
Molecular Weight (Monoisotopic)930.5188
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
Synonymsheterogenoside C
SmilesCC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1
InchiInChI=1S/C47H78O18/c1-42(2)13-14-47(21-51)23(15-42)22-7-8-28-43(3)11-10-30(44(4,20-50)27(43)9-12-45(28,5)46(22,6)16-29(47)53)63-41-38(31(54)24(52)19-60-41)65-40-36(59)34(57)37(26(18-49)62-40)64-39-35(58)33(56)32(55)25(17-48)61-39/h7,23-41,48-59H,8-21H2,1-6H3/t23-,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,43+,44+,45-,46-,47-/m1/s1
Inchi KeyDYXQJYXKKHRMKO-UIHMNMFQSA-N
Molecular SpeciesNEUTRAL
Targets1.0
Bioactivities2.0
Np Likeness Score2.6
Records Key['4, heterogenoside C']
Records Name['3-O-{beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl}-3beta,16beta-12-oleanene-3,16,23,28-tetrol']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure