2-[2-(4-Hydroxyphenyl)ethyl]-6-methoxyphenol

Details

• Internal ID: d25b6523-3305-4fca-b5cd-4e5e27ba474f
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxyphenol
• InChI: InChI=1S/C15H16O3/c1-18-14-4-2-3-12(15(14)17)8-5-11-6-9-13(16)10-7-11/h2-4,6-7,9-10,16-17H,5,8H2,1H3
• InChI Key: ONFZEXJNGDWHGC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9762	97.62%
Caco-2	+	0.8384	83.84%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9261	92.61%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9010	90.10%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7130	71.30%
P-glycoprotein inhibitior	-	0.9343	93.43%
P-glycoprotein substrate	+	0.6094	60.94%
CYP3A4 substrate	+	0.5095	50.95%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	+	0.5079	50.79%
CYP3A4 inhibition	-	0.8840	88.40%
CYP2C9 inhibition	+	0.7848	78.48%
CYP2C19 inhibition	+	0.8870	88.70%
CYP2D6 inhibition	-	0.8751	87.51%
CYP1A2 inhibition	+	0.8013	80.13%
CYP2C8 inhibition	+	0.8709	87.09%
CYP inhibitory promiscuity	+	0.7105	71.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7043	70.43%
Carcinogenicity (trinary)	Non-required	0.5342	53.42%
Eye corrosion	-	0.9223	92.23%
Eye irritation	+	0.8656	86.56%
Skin irritation	-	0.6152	61.52%
Skin corrosion	-	0.8588	85.88%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4758	47.58%
Micronuclear	-	0.7141	71.41%
Hepatotoxicity	-	0.6165	61.65%
skin sensitisation	-	0.7321	73.21%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6549	65.49%
Acute Oral Toxicity (c)	III	0.7591	75.91%
Estrogen receptor binding	+	0.8011	80.11%
Androgen receptor binding	+	0.7769	77.69%
Thyroid receptor binding	+	0.5944	59.44%
Glucocorticoid receptor binding	+	0.6212	62.12%
Aromatase binding	+	0.6200	62.00%
PPAR gamma	+	0.6023	60.23%
Honey bee toxicity	-	0.8514	85.14%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8926	89.26%

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	96.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.40%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.22%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	94.17%	90.20%
CHEMBL2535	P11166	Glucose transporter	89.87%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.41%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.23%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.14%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.66%	94.03%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	84.64%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.99%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.62%	93.99%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.72%	95.17%

Plants that contains it

• Frullania brotheri

Cross-Links

• PubChem: 129684325
• LOTUS: LTS0166953
• wikiData: Q105194662