Cinnamyl 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	5ebe5e21-cd20-4036-bada-afd39d30f946
Taxonomy	Phenylpropanoids and polyketides > Cinnamyl alcohols
IUPAC Name	(E)-3-phenylprop-2-en-1-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
InChI Key	OOCCDEMITAIZTP-QPJJXVBHSA-N
Popularity	2,297 references in papers

Physical and Chemical Properties

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Molecular Formula	C₉H₁₀O
Molecular Weight	134.17 g/mol
Exact Mass	134.073164938 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	1.90
Atomic LogP (AlogP)	1.69
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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104-54-1

3-PHENYL-2-PROPEN-1-OL

cinnamic alcohol

(E)-3-phenylprop-2-en-1-ol

(E)-cinnamyl alcohol

Styryl carbinol

Zimtalcohol

3-Phenylallyl alcohol

Styrone

Styryl alcohol

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	+	0.9926	99.26%
Caco-2	+	0.9744	97.44%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.3794	37.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8965	89.65%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9164	91.64%
P-glycoprotein inhibitior	-	0.9904	99.04%
P-glycoprotein substrate	-	0.9920	99.20%
CYP3A4 substrate	-	0.8185	81.85%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.7183	71.83%
CYP3A4 inhibition	-	0.9348	93.48%
CYP2C9 inhibition	-	0.9043	90.43%
CYP2C19 inhibition	-	0.6838	68.38%
CYP2D6 inhibition	-	0.9536	95.36%
CYP1A2 inhibition	+	0.5985	59.85%
CYP2C8 inhibition	-	0.8667	86.67%
CYP inhibitory promiscuity	-	0.7248	72.48%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.5444	54.44%
Carcinogenicity (trinary)	Non-required	0.7208	72.08%
Eye corrosion	+	0.9146	91.46%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9088	90.88%
Skin corrosion	+	0.6633	66.33%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7873	78.73%
Micronuclear	-	0.7582	75.82%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.9333	93.33%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.6104	61.04%
Acute Oral Toxicity (c)	III	0.8179	81.79%
Estrogen receptor binding	-	0.8569	85.69%
Androgen receptor binding	-	0.6690	66.90%
Thyroid receptor binding	-	0.8278	82.78%
Glucocorticoid receptor binding	-	0.6831	68.31%
Aromatase binding	-	0.7886	78.86%
PPAR gamma	-	0.6456	64.56%
Honey bee toxicity	-	0.9764	97.64%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.7181	71.81%

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
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.39%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.95%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.31%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.75%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.48%	91.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.65%	93.99%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.62%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.57%	94.23%

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.

Aconitum fischeri

Apocynum androsaemifolium

Cinnamomum aromaticum