Tyrosol

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	31618cbe-6f96-4b96-a922-3cfb4d1a8145
Taxonomy	Benzenoids > Phenols > Tyrosols and derivatives > Tyrosols
IUPAC Name	4-(2-hydroxyethyl)phenol
SMILES (Canonical)	C1=CC(=CC=C1CCO)O
SMILES (Isomeric)	C1=CC(=CC=C1CCO)O
InChI	InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
InChI Key	YCCILVSKPBXVIP-UHFFFAOYSA-N
Popularity	2,209 references in papers

Physical and Chemical Properties

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Molecular Formula	C₈H₁₀O₂
Molecular Weight	138.16 g/mol
Exact Mass	138.068079557 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	0.40
Atomic LogP (AlogP)	0.93
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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Tyrosol

501-94-0

4-(2-Hydroxyethyl)phenol

4-Hydroxyphenethyl alcohol

4-Hydroxyphenylethanol

4-Hydroxybenzeneethanol

p-Hydroxyphenethyl alcohol

Benzeneethanol, 4-hydroxy-

p-Tyrosol

4-Hydroxyphenylethyl 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	+	0.9956	99.56%
Caco-2	+	0.9441	94.41%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8159	81.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8445	84.45%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9327	93.27%
P-glycoprotein inhibitior	-	0.9855	98.55%
P-glycoprotein substrate	-	0.9276	92.76%
CYP3A4 substrate	-	0.7445	74.45%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	+	0.3900	39.00%
CYP3A4 inhibition	-	0.8562	85.62%
CYP2C9 inhibition	-	0.9230	92.30%
CYP2C19 inhibition	-	0.7809	78.09%
CYP2D6 inhibition	-	0.9611	96.11%
CYP1A2 inhibition	-	0.6936	69.36%
CYP2C8 inhibition	+	0.4906	49.06%
CYP inhibitory promiscuity	-	0.7954	79.54%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7510	75.10%
Carcinogenicity (trinary)	Non-required	0.6845	68.45%
Eye corrosion	+	0.4570	45.70%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.7105	71.05%
Skin corrosion	-	0.8552	85.52%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8435	84.35%
Micronuclear	-	0.9141	91.41%
Hepatotoxicity	-	0.6393	63.93%
skin sensitisation	+	0.8209	82.09%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.5797	57.97%
Acute Oral Toxicity (c)	III	0.6551	65.51%
Estrogen receptor binding	-	0.7537	75.37%
Androgen receptor binding	-	0.4910	49.10%
Thyroid receptor binding	-	0.7715	77.15%
Glucocorticoid receptor binding	-	0.8859	88.59%
Aromatase binding	-	0.7715	77.15%
PPAR gamma	-	0.6199	61.99%
Honey bee toxicity	-	0.9163	91.63%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.9070	90.70%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL205	P00918	Carbonic anhydrase II	8700 nM	Ki	PMID: 21332115

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.80%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	86.19%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.45%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.35%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.09%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.42%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.83%	99.17%

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.

Achlys triphylla

Aconitum violaceum

Acorus calamus var. angustatus

Anacardium occidentale