Bioactive Compound Details

BioIDbio1249
NameNone
ChEMBL IDCHEMBL554344
Molecular FormulaC42H61NO7
Molecular Weight691.95
Molecular Weight (Monoisotopic)691.4448
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
Synonyms13-Desmethylspirolide C
SmilesC=C1CCCC2=NC[C@H](C)[C@@H](C)C[C@@]23CCC([C@@H]2C=C(C)C(=O)O2)=C(C)[C@@H]3/C=C(\C)[C@@H](O)C[C@@H]2CC[C@@]3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)O2
InchiInChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20+/t28-,29-,31-,32-,34-,35-,36-,39+,40+,41+,42+/m0/s1
Inchi KeyTWYUDVVIPSUDIG-ATTOJWKXSA-N
Molecular SpeciesNEUTRAL
Targets1.0
Bioactivities1.0
Np Likeness Score2.96
Records Key['13-desmethylspirolide C']
Records Name['13-desmethylspirolide C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure