9AR

9-HYDROXY ARISTOLOCHIC ACID

Created:	2000-10-06
Last modified:	2020-06-05

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2 entries where 9AR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	16

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Chemical Component Summary
Name	9-HYDROXY ARISTOLOCHIC ACID
Synonyms	9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	9-hydroxy-8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
Formula	C₁₇ H₁₁ N O₈
Molecular Weight	357.271
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1cc4c(c2c1c(C(=O)O)cc3OCOc23)ccc(O)c4OC
SMILES	CACTVS	3.341	COc1c(O)ccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	COc1c(ccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-])O
Canonical SMILES	CACTVS	3.341	COc1c(O)ccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1c(ccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-])O
InChI	InChI	1.03	InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
InChIKey	InChI	1.03	UCLGCTLOEZZSLA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB02636
Name	9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid
Groups	experimental
Synonyms	9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Group IIE secretory phospholipase A2	MKSPHVLVFLCLLVALVTGNLVQFGVMIEKMTGKSALQYNDYGCYCGIGG...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682