aristolochic acid   Click here for help

GtoPdb Ligand ID: 12438

PDB Ligand
Compound class: Synthetic organic
Comment: Aristolochic acid is a natural compound that is present in Thottea duchartrei and Aristolochia plants. It is used in herbal medicines.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 108.13
Molecular weight 341.27
XLogP 1.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O
Isomeric SMILES COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O
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)
InChI Key BBFQZRXNYIEMAW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Database Links Click here for help
Specialist databases
GPCRdb Ligand aristolochic acid
Other databases
BindingDB Ligand 50306855
ChEBI CHEBI:2825
ChEMBL Ligand CHEMBL93353
GtoPdb PubChem SID 479821228
PubChem CID 2236
RCSB PDB Ligand GOQ
Search Google for chemical match using the InChIKey BBFQZRXNYIEMAW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BBFQZRXNYIEMAW
UniChem Compound Search for chemical match using the InChIKey BBFQZRXNYIEMAW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BBFQZRXNYIEMAW-UHFFFAOYSA-N