Ethyl Vanillin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	4b0f133f-0026-4151-8eca-07ed3d304993
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
IUPAC Name	3-ethoxy-4-hydroxybenzaldehyde
SMILES (Canonical)	CCOC1=C(C=CC(=C1)C=O)O
SMILES (Isomeric)	CCOC1=C(C=CC(=C1)C=O)O
InChI	InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
InChI Key	CBOQJANXLMLOSS-UHFFFAOYSA-N
Popularity	755 references in papers

Physical and Chemical Properties

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Molecular Formula	C₉H₁₀O₃
Molecular Weight	166.17 g/mol
Exact Mass	166.062994177 g/mol
Topological Polar Surface Area (TPSA)	46.50 Å²
XlogP	1.60
Atomic LogP (AlogP)	1.60
H-Bond Acceptor	3
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

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ETHYL VANILLIN

121-32-4

Ethylvanillin

Bourbonal

Ethylprotal

Vanillal

Ethavan

Ethovan

Vanirom

Vanilal

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.8446	84.46%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9563	95.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9751	97.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9447	94.47%
P-glycoprotein inhibitior	-	0.9858	98.58%
P-glycoprotein substrate	-	0.9723	97.23%
CYP3A4 substrate	-	0.6450	64.50%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.7125	71.25%
CYP3A4 inhibition	-	0.9233	92.33%
CYP2C9 inhibition	-	0.6813	68.13%
CYP2C19 inhibition	-	0.6890	68.90%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	+	0.6100	61.00%
CYP2C8 inhibition	-	0.7342	73.42%
CYP inhibitory promiscuity	-	0.5771	57.71%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7423	74.23%
Carcinogenicity (trinary)	Non-required	0.6009	60.09%
Eye corrosion	-	0.5879	58.79%
Eye irritation	+	0.9938	99.38%
Skin irritation	+	0.7182	71.82%
Skin corrosion	-	0.8861	88.61%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7662	76.62%
Micronuclear	-	0.8023	80.23%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7239	72.39%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.4727	47.27%
Acute Oral Toxicity (c)	III	0.8835	88.35%
Estrogen receptor binding	-	0.5479	54.79%
Androgen receptor binding	-	0.6332	63.32%
Thyroid receptor binding	-	0.8321	83.21%
Glucocorticoid receptor binding	-	0.8447	84.47%
Aromatase binding	-	0.7865	78.65%
PPAR gamma	-	0.7851	78.51%
Honey bee toxicity	-	0.9411	94.11%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	0.8963	89.63%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	25118.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.74%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.94%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.00%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.83%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.76%	94.73%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.55%	98.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.86%	99.17%
CHEMBL3194	P02766	Transthyretin	88.70%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.42%	96.00%
CHEMBL4208	P20618	Proteasome component C5	84.50%	90.00%
CHEMBL2581	P07339	Cathepsin D	82.36%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.08%	89.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.01%	90.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Neopringlea integrifolia

Raphanus raphanistrum

Rhizophora mangle

Salix alba

Schisandra sphaerandra