CID 163064842

Details

• Internal ID: 2b3d4f71-543b-46fe-91ab-681e1b39cac5
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl 3-hydroxy-3-(4-hydroxyphenyl)propanoate
• InChI: InChI=1S/C17H18O5/c18-14-5-1-12(2-6-14)9-10-22-17(21)11-16(20)13-3-7-15(19)8-4-13/h1-8,16,18-20H,9-11H2
• InChI Key: AXUGIPDVHLOPBU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₅
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	+	0.7069	70.69%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.9290	92.90%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8929	89.29%
OATP1B3 inhibitior	+	0.9122	91.22%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8542	85.42%
BSEP inhibitior	-	0.5411	54.11%
P-glycoprotein inhibitior	-	0.8538	85.38%
P-glycoprotein substrate	-	0.8283	82.83%
CYP3A4 substrate	-	0.5608	56.08%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7647	76.47%
CYP3A4 inhibition	-	0.7240	72.40%
CYP2C9 inhibition	-	0.7212	72.12%
CYP2C19 inhibition	+	0.6092	60.92%
CYP2D6 inhibition	-	0.9066	90.66%
CYP1A2 inhibition	-	0.7413	74.13%
CYP2C8 inhibition	+	0.6258	62.58%
CYP inhibitory promiscuity	-	0.7479	74.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6998	69.98%
Eye corrosion	-	0.9915	99.15%
Eye irritation	+	0.8315	83.15%
Skin irritation	-	0.8812	88.12%
Skin corrosion	-	0.9887	98.87%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5384	53.84%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.9155	91.55%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7928	79.28%
Acute Oral Toxicity (c)	III	0.7052	70.52%
Estrogen receptor binding	+	0.7308	73.08%
Androgen receptor binding	+	0.7440	74.40%
Thyroid receptor binding	-	0.6076	60.76%
Glucocorticoid receptor binding	+	0.5992	59.92%
Aromatase binding	-	0.5175	51.75%
PPAR gamma	+	0.6943	69.43%
Honey bee toxicity	-	0.6308	63.08%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6950	69.50%
Fish aquatic toxicity	+	0.9665	96.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.43%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.91%	94.62%
CHEMBL3437	Q16853	Amine oxidase, copper containing	94.08%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.94%	99.17%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.59%	89.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.99%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.89%	85.00%
CHEMBL2535	P11166	Glucose transporter	80.20%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064842
• LOTUS: LTS0138656
• wikiData: Q103816526