Bioactive Compound Details

BioIDbio1273
NameSIMPLEXIN C
ChEMBL IDCHEMBL552730
Molecular FormulaC32H52O11
Molecular Weight612.76
Molecular Weight (Monoisotopic)612.351
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsSimplexin C
SmilesCCCC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@](C)(O)[C@@H]1OC(C)=O
InchiInChI=1S/C32H52O11/c1-10-12-22(35)42-27-24(17(3)4)25-26(32(9,38)29(27)40-19(6)34)20-16-30(7,37)21(39-18(5)33)14-15-31(8,28(25)41-20)43-23(36)13-11-2/h17,20-21,24-29,37-38H,10-16H2,1-9H3/t20-,21+,24-,25-,26-,27+,28-,29-,30+,31-,32+/m1/s1
Inchi KeyHCQIFRTWVUQXOW-YCZQKTHSSA-N
Molecular SpeciesNEUTRAL
Targets4.0
Bioactivities4.0
Np Likeness Score2.67
Records Key['3']
Records Name['Simplexin C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure