Phyto4Health

Isovouacapenol B

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL491584
PubChem: 11812203
IUPAC: [(4aR,5R,6aR,7S,11aS,11bR)-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
Standard InChI: InChI=1S/C27H34O5/c1-24(2)12-8-13-25(3)19-15-21-18(11-14-31-21)26(4,29)20(19)16-22(27(24,25)30)32-23(28)17-9-6-5-7-10-17/h5-7,9-11,14,19-20,22,29-30H,8,12-13,15-16H2,1-4H3/t19-,20+,22+,25+,26+,27+/m0/s1
Standard InChI Key: AJGZFQDMKBTWTH-GGUBNDNLSA-N
SMILES: O=C(c1ccccc1)O[C@@H]1C[C@@H]2[C@@H]([C@@]3([C@]1(O)C(C)(C)CCC3)C)Cc1c([C@@]2(C)O)cco1

Molecular propeties

AlogP: 4.85
Hydrogen bonds acceptors: 5
Hydrogen bonds donors: 2
Rotatable bonds: 2
Number of rings: 5
Molecular Weight: 438.24
Topological polar surface area: 79.9
Number of aromatic rings: 2
Fsp3: 0.593
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.