BIAdb Phellodendrine 2932

BIAdb Phellodendrine 2932
Systematic (IUPAC) name
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
Identifiers
CAS number	?
ATC code	?
PubChem	3081405
Chemical data
Formula	C₂₀H₂₄NO₄+
Mol. mass	342.40886
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

Phellodendron amurense

Antinephritic

*Molecular Weight

342.40886

*Exact Mass

342.170533

*Molecular Formula

C₂₀H₂₄NO₄+

*IUPAC NAME

(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol

*Canonical Smiles

C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C4C2)OC)O)O)OC

*Isomeric Smiles

C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC

*XLogP

2.6

*Hydrogen bond donor

2

*Hydrogen bond acceptor

4

*Rotational Bond Count

2

*Topological Polar Surface Area

58.9