Phyto4Health

Beilschmin D

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL2204390
PubChem: 71455792
IUPAC: 4-methoxy-6-[(1S,3S,4R,5S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole
Standard InChI: InChI=1S/C22H22O8/c1-11-18(12-5-14(23-3)19-16(6-12)25-9-27-19)29-22(21(11,2)30-22)13-7-15(24-4)20-17(8-13)26-10-28-20/h5-8,11,18H,9-10H2,1-4H3/t11-,18+,21+,22+/m1/s1
Standard InChI Key: CVGWCATWCAZNFN-YMIXRQRSSA-N
SMILES: COc1cc(cc2c1OCO2)[C@H]1O[C@@]2([C@]([C@@H]1C)(O2)C)c1cc(OC)c2c(c1)OCO2

Molecular propeties

AlogP: 3.51
Hydrogen bonds acceptors: 8
Hydrogen bonds donors: 0
Rotatable bonds: 4
Number of rings: 6
Molecular Weight: 414.13
Topological polar surface area: 77.1
Number of aromatic rings: 2
Fsp3: 0.455
Number of carbons: 22

Plant sources

Part of plant Plant name Ref.
PlantMalva rotundifolia

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.