VXX

METHYL VANILLATE

Created:	2006-10-19
Last modified:	2011-06-04

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2 entries where VXX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	6

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Chemical Component Summary
Name	METHYL VANILLATE
Systematic Name (OpenEye OEToolkits)	methyl 4-hydroxy-3-methoxy-benzoate
Formula	C₉ H₁₀ O₄
Molecular Weight	182.173
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC)c1cc(OC)c(O)cc1
SMILES	CACTVS	3.341	COC(=O)c1ccc(O)c(OC)c1
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(ccc1O)C(=O)OC
Canonical SMILES	CACTVS	3.341	COC(=O)c1ccc(O)c(OC)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1cc(ccc1O)C(=O)OC
InChI	InChI	1.03	InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
InChIKey	InChI	1.03	BVWTXUYLKBHMOX-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08711
Name	Methyl vanillate
Groups	experimental
Synonyms	Methyl 4-hydroxy-3-methoxybenzoate Methyl vanillate 4-hydroxy-3-methoxybenzoic acid methyl ester Vanillic acid, methyl ester 4-hydroxy-3-methoxy methyl benzoate Methyl 3-methoxy-4-hydroxybenzoate
Categories	Acids, Carbocyclic Benzene Derivatives Benzoates Hydroxy Acids Hydroxybenzoate Ethers Hydroxybenzoates Phenols Phenyl Ethers
CAS number	3943-74-6

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Endo-1,4-beta-xylanase Y	MKNKRVLAKITALVVLLGVFFVLPSNISQLYADYEVVHDTFEVNFDGWCN...	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