Phyto4Health

4-O-Acetyl-6-Deoxychamissonolide

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL2380800
PubChem: 185624
IUPAC: [(3aR,5R,5aS,6S,8R,8aS,9aR)-8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
Standard InChI: InChI=1S/C19H26O6/c1-9-6-14-13(10(2)18(22)25-14)8-19(5)16(24-12(4)21)7-15(17(9)19)23-11(3)20/h9,13-17H,2,6-8H2,1,3-5H3/t9-,13-,14-,15+,16-,17-,19-/m1/s1
Standard InChI Key: MKEUEUUTTBUCBV-DYJGYBKXSA-N
SMILES: CC(=O)O[C@@H]1C[C@@H]([C@@H]2[C@]1(C)C[C@H]1[C@@H](C[C@H]2C)OC(=O)C1=C)OC(=O)C

Molecular propeties

AlogP: 2.4
Hydrogen bonds acceptors: 6
Hydrogen bonds donors: 0
Rotatable bonds: 2
Number of rings: 3
Molecular Weight: 350.17
Topological polar surface area: 78.9
Number of aromatic rings: 0
Fsp3: 0.737
Number of carbons: 19

Plant sources

Part of plant Plant name Ref.
PlantArnica chamissonis

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.