Phyto4Health

Isovouacapenol A

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL491583
PubChem: 636673
IUPAC: [(4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
Standard InChI: InChI=1S/C27H32O4/c1-17-19-11-14-30-22(19)16-21-20(17)15-23(31-24(28)18-9-6-5-7-10-18)27(29)25(2,3)12-8-13-26(21,27)4/h5-7,9-11,14,20-21,23,29H,1,8,12-13,15-16H2,2-4H3/t20-,21-,23+,26+,27+/m0/s1
Standard InChI Key: CAKOAOJDETWCQH-BSMIGITPSA-N
SMILES: O=C(c1ccccc1)O[C@@H]1C[C@H]2C(=C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C

Molecular propeties

AlogP: 5.66
Hydrogen bonds acceptors: 4
Hydrogen bonds donors: 1
Rotatable bonds: 2
Number of rings: 5
Molecular Weight: 420.23
Topological polar surface area: 59.7
Number of aromatic rings: 2
Fsp3: 0.519
Number of carbons: 27

Plant sources

Part of plant Plant name Ref.
PlantValeriana officinalis

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.