Showing entry for Aristolochic Acid


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0051864
Compound NameAristolochic Acid
Structure
FormulaC17H11NO7
InchiKeyBBFQZRXNYIEMAW-UHFFFAOYSA-N
SMILESCOc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O
InchiInChI=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)
IUPAC
Molecular Weight341.05
Pubchem Id2236
Chembl IdCHEMBL93353
Targets of Information Source
DrugBank n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
PDB GOQ
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
P02768 BXGT005955 Serum albumin reviewed ALB Transporter - - - -
Binding DB 50306855
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
reviewed BXGT009002 Cyclin-dependent kinase 2 reviewed Kinase CDK2 - >20000 - -
CHEMBL CHEMBL93353
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 10000 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 8176 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 11550 nM
O97447 BXGT005436 Putative fructose-1,6-bisphosphate aldolase unreviewed - ald Potency '=' 22334 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 33498 nM
Q13526 BXGT013369 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 reviewed - PIN1 Potency - 14125 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 44668 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 63 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 28183 nM
Q9Y6L6 BXGT022334 Solute carrier organic anion transporter family member 1B1 reviewed Transporter SLCO1B1 Inhibition '=' 76 %
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 1258 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 11582 nM
Q8IUX4 BXGT018337 DNA dC->dU-editing enzyme APOBEC-3F reviewed Enzyme APOBEC3F Potency - 7943 nM
P43220 BXGT010367 Glucagon-like peptide 1 receptor reviewed G-protein coupled receptor GLP1R Potency - 28183 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 18356 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 4466 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 4466 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 12589 nM
Q9NPD5 BXGT021151 Solute carrier organic anion transporter family member 1B3 reviewed Transporter SLCO1B3 Inhibition '=' 107 %
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 4109 nM
Q03431 BXGT012714 Parathyroid hormone/parathyroid hormone-related peptide receptor reviewed G-protein coupled receptor PTH1R Potency - 31622 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 35481 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 35481 nM
P24941 BXGT009002 Cyclin-dependent kinase 2 reviewed Kinase CDK2 IC50 '>' 20000 nM
O94925 BXGT005342 Glutaminase kidney isoform, mitochondrial reviewed Enzyme GLS Potency - 12589 nM
Q16637 BXGT013646 Survival motor neuron protein reviewed Epigenetic regulator SMN1 Potency '=' 10000 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 14125 nM
P15917 BXGT008169 Lethal factor reviewed - lef Potency '=' 10000 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 17782 nM
O42275 BXGT004559 Acetylcholinesterase reviewed - ache Inhibition '=' -16 %
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 29855 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 39810 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 39810 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 19952 nM
P24941 BXGT009002 Cyclin-dependent kinase 2 reviewed Kinase CDK2 Activity - - -
P81908 BXGT011959 Cholinesterase reviewed - BCHE Inhibition '=' 22 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00298 Cassava Manihot esculenta Vegetables
BXGF00855 Nerium oleander Nerium oleander Medicinal Plant
BXGF01081 Akebia trifoliata Akebia trifoliata Medicinal Plant
BXGF01386 Asarum heterotropoides Asarum heterotropoides Others
BXGF01476 Stephania tetrandra Stephania tetrandra Medicinal Plant
BXGF01549 Sinomenium acutum Sinomenium acutum Medicinal Plant
BXGF01907 Aristolochia contorta Aristolochia contorta Medicinal Plant
BXGF01949 Dioscorea collettii var. hypoglauca Dioscorea collettii var. hypoglauca Others
BXGF02209 Aristolochia heterophylla Aristolochia heterophylla Others
BXGF02686 Aristolochia manshuriensis Aristolochia manshuriensis Medicinal Plant
BXGF02927 Akebia quinata Akebia quinata Medicinal Plant
BXGF03913 Aristolochia debilis Aristolochia debilis Medicinal Plant
BXGF05061 aristolochia constricta aristolochia constricta Medicinal Plant
BXGF05627 Asarum sieboldii Asarum sieboldii Medicinal Plant
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease