Bioactive Compound Details

BioIDbio409
NamePETROTETRAYNDIOL C
ChEMBL IDCHEMBL453467
Molecular FormulaC46H68O3
Molecular Weight669.05
Molecular Weight (Monoisotopic)668.5168
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsPetrotetrayndiol C
SmilesC#C/C=C\CCCCCCCCCCCCC/C=C/C(=O)CCCC/C=C\CCCCC#C[C@@H](O)C#CCCCCCC/C=C/[C@H](O)C#C
InchiInChI=1S/C46H68O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-25-30-35-40-45(48)41-36-31-26-20-17-18-21-27-32-37-42-46(49)43-38-33-28-23-22-24-29-34-39-44(47)4-2/h1-2,5-6,17,20,34-35,39-40,44,46-47,49H,7-16,18-19,21-33,36,41H2/b6-5-,20-17-,39-34+,40-35+/t44-,46-/m1/s1
Inchi KeyNDHYGFMCXMXPOB-QHFKMOKLSA-N
Molecular SpeciesNEUTRAL
Targets6.0
Bioactivities16.0
Np Likeness Score1.57
Records Key['1', '1']
Records Name['petrotetrayndiol C', 'Petrotetrayndiol C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure