Coniferyl Alcohol

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	3d208866-636b-4716-acd0-1dac56b59425
Taxonomy	Benzenoids > Phenols > Methoxyphenols
IUPAC Name	4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
InChI Key	JMFRWRFFLBVWSI-NSCUHMNNSA-N
Popularity	2,753 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₂O₃
Molecular Weight	180.20 g/mol
Exact Mass	180.078644241 g/mol
Topological Polar Surface Area (TPSA)	49.70 Å²
XlogP	1.40
Atomic LogP (AlogP)	1.41
H-Bond Acceptor	3
H-Bond Donor	2
Rotatable Bonds	3

Synonyms

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458-35-5

Coniferol

gamma-Hydroxyisoeugenol

Coniferyl alcohol, E-

4-Hydroxy-3-methoxycinnamic alcohol

3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol

4-(3-Hydroxy-1-propenyl)-2-methoxyphenol

CHEBI:17745

4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenol

E7SM92591P

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	+	0.9914	99.14%
Caco-2	+	0.7944	79.44%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8365	83.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8960	89.60%
OATP1B3 inhibitior	+	0.9679	96.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8651	86.51%
P-glycoprotein inhibitior	-	0.9812	98.12%
P-glycoprotein substrate	-	0.9683	96.83%
CYP3A4 substrate	-	0.6547	65.47%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.6970	69.70%
CYP3A4 inhibition	-	0.7997	79.97%
CYP2C9 inhibition	-	0.7752	77.52%
CYP2C19 inhibition	-	0.6161	61.61%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.5361	53.61%
CYP2C8 inhibition	+	0.4588	45.88%
CYP inhibitory promiscuity	+	0.5589	55.89%
UGT catelyzed	-	0.9000	90.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.6485	64.85%
Eye corrosion	-	0.7402	74.02%
Eye irritation	+	0.9860	98.60%
Skin irritation	+	0.5887	58.87%
Skin corrosion	-	0.8179	81.79%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7492	74.92%
Micronuclear	-	0.7319	73.19%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	+	0.7662	76.62%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.7217	72.17%
Acute Oral Toxicity (c)	III	0.7514	75.14%
Estrogen receptor binding	+	0.5321	53.21%
Androgen receptor binding	-	0.5060	50.60%
Thyroid receptor binding	-	0.7189	71.89%
Glucocorticoid receptor binding	-	0.6058	60.58%
Aromatase binding	-	0.8202	82.02%
PPAR gamma	-	0.6244	62.44%
Honey bee toxicity	-	0.9557	95.57%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7270	72.70%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.40%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.80%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.90%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.86%	96.09%
CHEMBL3194	P02766	Transthyretin	91.29%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.36%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.46%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.06%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.60%	91.71%
CHEMBL4208	P20618	Proteasome component C5	85.09%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.52%	90.24%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.81%	99.15%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.43%	80.78%

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.

Acorus calamus var. angustatus

Artemisia xerophytica

Asparagus cochinchinensis

Broussonetia papyrifera

Codonopsis pilosula

Coix lacryma-jobi var. ma-yuen

Coleogyne ramosissima

Echinacea purpurea