Bioactive Compound Details

BioIDbio601
NameACREMOLIDE C
ChEMBL IDCHEMBL255677
Molecular FormulaC25H44N2O6
Molecular Weight468.64
Molecular Weight (Monoisotopic)468.3199
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
Synonymsacremolide C
SmilesCC[C@@H](C)[C@H]1NC(=O)C(C)C(O)CC(C(C)CCCCC(C)O)OC(=O)[C@@H]2CCCN2C1=O
InchiInChI=1S/C25H44N2O6/c1-6-15(2)22-24(31)27-13-9-12-19(27)25(32)33-21(14-20(29)18(5)23(30)26-22)16(3)10-7-8-11-17(4)28/h15-22,28-29H,6-14H2,1-5H3,(H,26,30)/t15-,16?,17?,18?,19+,20?,21?,22-/m1/s1
Inchi KeyQOCRZHBXYGQZJC-NWYVCKSVSA-N
Molecular SpeciesNEUTRAL
Targets3.0
Bioactivities3.0
Np Likeness Score2.07
Records Key['6, acremolide C']
Records Name['(5R,13aS)-5-((R)-sec-Butyl)-9-hydroxy-11-(6-hydroxy-1-methyl-heptyl)-8-methyl-decahydro-12-oxa-3a,6-diaza-cyclopentacyclododecene-4,7,13-trione']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure