Bioactive Compound Details

BioIDbio351
NameMETHYL ESTER PANDAROSIDE C
ChEMBL IDCHEMBL1214517
Molecular FormulaC40H62O15
Molecular Weight782.92
Molecular Weight (Monoisotopic)782.4089
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsMethyl Ester Pandaroside C
SmilesCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]5C(=O)C(O)=C([C@H](C)CC(=O)CC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InchiInChI=1S/C40H62O15/c1-17(2)13-20(42)14-18(3)25-28(44)29(45)26-22-8-7-19-15-21(9-11-39(19,4)23(22)10-12-40(25,26)5)52-38-35(32(48)31(47)34(54-38)36(50)51-6)55-37-33(49)30(46)27(43)24(16-41)53-37/h17-19,21-24,26-27,30-35,37-38,41,43-44,46-49H,7-16H2,1-6H3/t18-,19+,21+,22-,23+,24-,26+,27-,30+,31+,32+,33-,34+,35-,37+,38-,39+,40-/m1/s1
Inchi KeyNPMOSNGWXNKPMG-ADKPZULSSA-N
Molecular SpeciesNEUTRAL
Targets8.0
Bioactivities8.0
Np Likeness Score2.32
Records Key['18']
Records Name['Methyl Ester pandaroside C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure