Phyto4Health

4Alpha,5Alpha-Epoxybeilschmin A

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL2204388
PubChem: 71454057
IUPAC: 6-[(1S,3S,4R,5S)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,6-dioxabicyclo[3.1.0]hexan-1-yl]-4-methoxy-1,3-benzodioxole
Standard InChI: InChI=1S/C23H26O8/c1-12-19(13-7-15(24-3)20(27-6)16(8-13)25-4)30-23(22(12,2)31-23)14-9-17(26-5)21-18(10-14)28-11-29-21/h7-10,12,19H,11H2,1-6H3/t12-,19+,22+,23+/m1/s1
Standard InChI Key: BHMOQQOVENTEQO-UHLCPZAPSA-N
SMILES: COc1cc(cc(c1OC)OC)[C@H]1O[C@@]2([C@]([C@@H]1C)(O2)C)c1cc(OC)c2c(c1)OCO2

Molecular propeties

AlogP: 3.8
Hydrogen bonds acceptors: 8
Hydrogen bonds donors: 0
Rotatable bonds: 6
Number of rings: 5
Molecular Weight: 430.16
Topological polar surface area: 77.1
Number of aromatic rings: 2
Fsp3: 0.478
Number of carbons: 23

Plant sources

Part of plant Plant name Ref.
PlantMalva rotundifolia

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.