BIAdb Fumaricine 2179

BIAdb Fumaricine 2179
Systematic (IUPAC) name
(1R,8'S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol
Identifiers
CAS number	?
ATC code	?
PubChem	442236
Chemical data
Formula	C₂₁H₂₃NO₅
Mol. mass	369.41102
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

Fumaria officinalis

Anti-inflammatory

*Molecular Weight

369.41102

*Exact Mass

369.157623

*Molecular Formula

C₂₁H₂₃NO₅

*IUPAC NAME

(1R,8'S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol

*Canonical Smiles

CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)OC)OC

*Isomeric Smiles

CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC

*XLogP

2.3

*Hydrogen bond donor

1

*Hydrogen bond acceptor

6

*Rotational Bond Count

2

*Topological Polar Surface Area

60.4