Bioactive Compound Details

BioIDbio846
NameIPOMOEASSIN C
ChEMBL IDCHEMBL505295
Molecular FormulaC42H58O16
Molecular Weight818.91
Molecular Weight (Monoisotopic)818.3725
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsIpomoeassin C
SmilesC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCC)CCCCC[C@H](O)C(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3O
InchiInChI=1S/C42H58O16/c1-6-14-28-17-12-9-13-18-29(44)30(45)20-22-32(46)51-23-31-37(56-33(47)21-19-27-15-10-8-11-16-27)38(57-40(50)24(3)7-2)35(49)41(55-31)58-39-34(48)36(53-26(5)43)25(4)52-42(39)54-28/h7-8,10-11,15-16,19,21,25,28-29,31,34-39,41-42,44,48-49H,6,9,12-14,17-18,20,22-23H2,1-5H3/b21-19+,24-7+/t25-,28+,29+,31-,34+,35-,36+,37-,38-,39-,41+,42+/m1/s1
Inchi KeyRTVXDHYKIASJTP-NXNWMAFXSA-N
Molecular SpeciesNEUTRAL
Targets3.0
Bioactivities4.0
Np Likeness Score1.93
Records Key['3', 'Ipomoeassin C']
Records Name['ipomoeassin C', 'Ipomoeassin C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure