Lignans
(5R,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Molecular Identity
Lignans
(5R,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID: 443013
2D Structure
Properties
C22H22O8
Molecular Formula
414.40
Molecular Weight
g/mol
414.1315
Exact Mass
Da
2
XLogP
Drug-like (Lipinski: < 5)
92.7
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
8
H-Bond Acceptors
629
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(9)
Lignans(10R,11S,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo(7.7.0.0^(3,7).0^(11,15))hexadeca-1,3(7),8-trien-12-one(10R,11S,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-oneRefChem:389097(5R,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-oneNeolignans(+)-PicropodophyllotoxinSCHEMBL13661743CCG-203057
Data from PubChem (NCBI)
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