acompound

Showing entry for isovanillic acid

General Compound Information
BXGC Id	BXGC0037943
Compound Name	isovanillic acid
Structure
Formula	C8H8O4
InchiKey	LBKFGYZQBSGRHY-UHFFFAOYSA-N
SMILES	COc1ccc(cc1O)C(=O)O
Inchi	InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
IUPAC	3-hydroxy-4-methoxybenzoic acid
Molecular Weight	168.04
Pubchem Id	12575
Chembl Id	CHEMBL88700

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

n.a

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

Binding DB

50405313

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	BXGT010864	Thiopurine S-methyltransferase	reviewed		TPMT	-	1288249.55	-	-

CHEMBL

CHEMBL88700

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
O42713	BXGT004563	Polyphenol oxidase 2	reviewed	-	PPO2	Inhibition	'='	1	%
P22734	BXGT008799	Catechol O-methyltransferase	reviewed	-	Comt	Inhibition	-	-	-
P51580	BXGT010864	Thiopurine S-methyltransferase	reviewed	-	TPMT	IC50	'='	1288249	nM
P35354	BXGT009816	Prostaglandin G/H synthase 2	reviewed	Enzyme	PTGS2	Inhibition	'<'	30	%
D1KEB8	BXGT002823	Polyphenol oxidase	unreviewed	-	PPO	Inhibition	-	-	-
O42713	BXGT004563	Polyphenol oxidase 2	reviewed	-	PPO2	IC50	'>'	100000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00016	Peanut	Arachis hypogaea	Nuts
BXGF00056	Mandarin orange (Clementine, Tangerine)	Citrus reticulata	Fruits
BXGF00301	Cherimoya	Annona cherimola	Fruits
BXGF00337	Ginkgo nuts	Ginkgo biloba	Herbs and Spices
BXGF00906	Psammosilene tunicoides	Psammosilene tunicoides	Others
BXGF01060	Baccharis grandicapitulata	Baccharis grandicapitulata	Others
BXGF01079	Renealmia alpinia	Renealmia alpinia	Human Edible Plant
BXGF01207	Morella pensylvanica	Morella pensylvanica	Others
BXGF01276	Delphinium giraldii	Delphinium giraldii	Medicinal Plant
BXGF01337	Stellaria media	Stellaria media	Medicinal Plant
BXGF01386	Asarum heterotropoides	Asarum heterotropoides	Others
BXGF01493	Curcuma aeruginosa	Curcuma aeruginosa	Medicinal Plant
BXGF01603	Piper brachystachyum	Piper brachystachyum	Medicinal Plant
BXGF01688	Tephroseris kirilowii	Tephroseris kirilowii	Medicinal Plant
BXGF01787	Cotyledon fimbriata turcz	Cotyledon fimbriata turcz	Others
BXGF01853	Ilex pubescens	Ilex pubescens	Others
BXGF01967	Senecio congestus	Senecio congestus	Medicinal Plant
BXGF02124	Papaver pseudocanescens	Papaver pseudocanescens	Others
BXGF02242	Sideritis dasygnaphala	Sideritis dasygnaphala	Others
BXGF02338	Knoxia valerianoides	Knoxia valerianoides	Medicinal Plant
BXGF02382	Gutierrezia dracunculoides	Gutierrezia dracunculoides	Others
BXGF02423	Psidium acutangulum	Psidium acutangulum	Human Edible Plant
BXGF02440	Beesia calthifolia	Beesia calthifolia	Others
BXGF02483	Bursera kerberi	Bursera kerberi	Others
BXGF02514	Helenium integrifolium	Helenium integrifolium	Others
BXGF02526	Santalum album	Santalum album	Medicinal Plant
BXGF02543	Rhododendron mucronulatum	Rhododendron mucronulatum	Medicinal Plant
BXGF02570	Euonymus fortunei	Euonymus fortunei	Medicinal Plant
BXGF02613	Phlomis crinita	Phlomis crinita	Medicinal Plant
BXGF02665	Crotalaria stolzii	Crotalaria stolzii	Others
BXGF02682	Selinum libanotis	Selinum libanotis	Others
BXGF02718	Melampodium leucanthum	Melampodium leucanthum	Others
BXGF02734	Clerodendrum trichotomum	Clerodendrum trichotomum	Medicinal Plant
BXGF02750	Juniperus scopulorum	Juniperus scopulorum	Medicinal Plant
BXGF02785	Clinacanthus nutans	Clinacanthus nutans	Medicinal Plant
BXGF02827	Alstonia angustiloba	Alstonia angustiloba	Others
BXGF02840	Lasianthaea podocephala	Lasianthaea podocephala	Others
BXGF02855	Eucalyptus albens	Eucalyptus albens	Others
BXGF02908	Pellacalyx axillaris	Pellacalyx axillaris	Others
BXGF02950	Boschniakia rossica	Boschniakia rossica	Medicinal Plant
BXGF03048	Campsis grandiflora	Campsis grandiflora	Medicinal Plant
BXGF03348	Panax notoginseng	Panax notoginseng	Medicinal Plant
BXGF03660	Microcos paniculata	Microcos paniculata	Medicinal Plant
BXGF03682	Imperata cylindrica	Imperata cylindrica	Medicinal Plant
BXGF03689	Jatropha curcas	Jatropha curcas	Medicinal Plant
BXGF03817	Coffea liberica var. dewevrei	Coffea liberica var. dewevrei	Medicinal Plant
BXGF04011	Botrychium ternatum	Botrychium ternatum	Medicinal Plant
BXGF04309	Pteris multifida	Pteris multifida	Medicinal Plant
BXGF04902	Lupinus cosentinii	Lupinus cosentinii	Others
BXGF05318	Hedysarum gmelini	Hedysarum gmelini	Others
BXGF05341	Scrophularia ningpoensis	Scrophularia ningpoensis	Medicinal Plant
BXGF05465	Euploca racemosa	Euploca racemosa	Others
BXGF05627	Asarum sieboldii	Asarum sieboldii	Medicinal Plant
BXGF06070	Perilla frutescens	Perilla frutescens	Medicinal Plant
BXGF06271	Artemisia pectinata	Artemisia pectinata	Others
BXGF06307	Zephyranthes flava	Zephyranthes flava	Others

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}