Phyto4Health

Aristolochic Acid

Representations & DB's id
ChEBI: CHEBI:2825
ChEMBL: CHEMBL93353
PubChem: 2236
IUPAC: 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Standard InChI: InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)
Standard InChI Key: BBFQZRXNYIEMAW-UHFFFAOYSA-N
SMILES: COc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O

Molecular propeties
AlogP: 3.34
Hydrogen bonds acceptors: 6
Hydrogen bonds donors: 1
Rotatable bonds: 3
Number of rings: 4
Molecular Weight: 341.05
Topological polar surface area: 111
Number of aromatic rings: 3
Fsp3: 0.118
Number of carbons: 17

Plant sources

Part of plant Plant name Ref.
PlantNerium oleander

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Potency10000 nMSurvival motor neuron proteinQ16637
Potency14125.4 nMMicrotubule-associated protein tauP10636
Potency12589.3 nMMicrotubule-associated protein tauP10636
Potency17782.8 nMMicrotubule-associated protein tauP10636
Potency19952.6 nMAldehyde dehydrogenase 1A1P00352
Potency39810.7 nMAldehyde dehydrogenase 1A1P00352
Potency44668.4 nMAldehyde dehydrogenase 1A1P00352
Potency10000 nMCytochrome P450 3A4P08684
Potency63.1 nMCytochrome P450 3A4P08684
Potency10000 nMCytochrome P450 3A4P08684
Potency63.1 nMCytochrome P450 3A4P08684
Potency11582.1 nMNuclear factor erythroid 2-related factor 2Q16236
Potency4109.5 nMGemininO75496
Potency12589.3 nMGlutaminase kidney isoform, mitochondrialO94925
Potency28183.8 nMGlucagon-like peptide 1 receptorP43220