[(E)-3-(2-hydroxyphenyl)prop-2-enyl] acetate

Details

• Internal ID: 781d7efe-0e4e-4183-b014-512aaedfbcaf
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: [(E)-3-(2-hydroxyphenyl)prop-2-enyl] acetate
• SMILES (Canonical): CC(=O)OCC=CC1=CC=CC=C1O
• SMILES (Isomeric): CC(=O)OC/C=C/C1=CC=CC=C1O
• InChI: InChI=1S/C11H12O3/c1-9(12)14-8-4-6-10-5-2-3-7-11(10)13/h2-7,13H,8H2,1H3/b6-4+
• InChI Key: LVVKBEYERXTDCU-GQCTYLIASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9539	95.39%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9426	94.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9006	90.06%
OATP1B3 inhibitior	+	0.9774	97.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7233	72.33%
P-glycoprotein inhibitior	-	0.9816	98.16%
P-glycoprotein substrate	-	0.9674	96.74%
CYP3A4 substrate	-	0.6036	60.36%
CYP2C9 substrate	-	0.5939	59.39%
CYP2D6 substrate	-	0.8568	85.68%
CYP3A4 inhibition	-	0.9117	91.17%
CYP2C9 inhibition	-	0.9020	90.20%
CYP2C19 inhibition	-	0.7424	74.24%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.5283	52.83%
CYP2C8 inhibition	-	0.8254	82.54%
CYP inhibitory promiscuity	-	0.6883	68.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7040	70.40%
Carcinogenicity (trinary)	Non-required	0.7285	72.85%
Eye corrosion	-	0.8838	88.38%
Eye irritation	+	0.9858	98.58%
Skin irritation	+	0.7431	74.31%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7879	78.79%
Micronuclear	-	0.7663	76.63%
Hepatotoxicity	+	0.6035	60.35%
skin sensitisation	+	0.5426	54.26%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.5966	59.66%
Acute Oral Toxicity (c)	III	0.8139	81.39%
Estrogen receptor binding	-	0.6190	61.90%
Androgen receptor binding	-	0.7241	72.41%
Thyroid receptor binding	-	0.7438	74.38%
Glucocorticoid receptor binding	-	0.8983	89.83%
Aromatase binding	-	0.7408	74.08%
PPAR gamma	-	0.7452	74.52%
Honey bee toxicity	-	0.9596	95.96%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	+	0.9885	98.85%

Targets

Proven Targets:

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	97.45%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.48%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.64%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.76%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.73%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.54%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.71%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.72%	94.62%

Plants that contains it

• Cryptocarya amygdalina

Cross-Links

• PubChem: 66886152
• LOTUS: LTS0102541
• wikiData: Q105158076