BIAdb Hydrastine 2285

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Revision as of 11:17, 20 November 2009

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BIAdb Hydrastine 2285
Systematic (IUPAC) name
(3R)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
Identifiers
CAS number	?
ATC code	?
PubChem	442247
Chemical data
Formula	C21H21NO6
Mol. mass	383.39454
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

Contents 1 Description 2 Source 3 Function 4 General Properties 5 External Links

Description

Source

Fumaria parviflora

Function

Antiseptic

General Properties

*Molecular Weight

383.39454

*Exact Mass

383.136887

*Molecular Formula

C₂₁H₂₁NO₆

*IUPAC NAME

(3R)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

*Canonical Smiles

CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3

*Isomeric Smiles

CN1CCC2=CC3=C(C=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3

*XLogP

2.7

*Hydrogen bond donor

0

*Hydrogen bond acceptor

7

*Rotational Bond Count

3

*Topological Polar Surface Area

66.5

External Links

• Pubchem

• KEGG

Link to BIAdb Database