Bioactive Compound Details

BioIDbio695
NameNone
ChEMBL IDCHEMBL290758
Molecular FormulaC47H59NO14
Molecular Weight861.98
Molecular Weight (Monoisotopic)861.3936
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsN-Methyltaxol C
SmilesCCCCCC(=O)N(C)[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InchiInChI=1S/C47H59NO14/c1-9-10-13-22-34(52)48(8)36(29-18-14-11-15-19-29)37(53)43(56)60-31-24-47(57)41(61-42(55)30-20-16-12-17-21-30)39-45(7,32(51)23-33-46(39,25-58-33)62-28(4)50)40(54)38(59-27(3)49)35(26(31)2)44(47,5)6/h11-12,14-21,31-33,36-39,41,51,53,57H,9-10,13,22-25H2,1-8H3/t31-,32-,33+,36-,37+,38+,39-,41-,45+,46-,47+/m0/s1
Inchi KeyLJTMOSWWGSCCPR-AMMYIWEDSA-N
Molecular SpeciesNEUTRAL
Targets10.0
Bioactivities13.0
Np Likeness Score2.0
Records Key['11', '3']
Records Name['taxuspine C analogue', 'N-Methyltaxol C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure