Phenol, 5-(2-(3,4-dimethoxyphenyl)ethyl)-2-methoxy-

Details

• Internal ID: 6021abfa-a5ff-4854-9995-a3a907543f1b
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 5-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxyphenol
• SMILES (Canonical): COC1=C(C=C(C=C1)CCC2=CC(=C(C=C2)OC)OC)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)CCC2=CC(=C(C=C2)OC)OC)O
• InChI: InChI=1S/C17H20O4/c1-19-15-8-6-12(10-14(15)18)4-5-13-7-9-16(20-2)17(11-13)21-3/h6-11,18H,4-5H2,1-3H3
• InChI Key: UPOANTHMCQBWOE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• Phenol, 5-(2-(3,4-dimethoxyphenyl)ethyl)-2-methoxy-
• CHEMBL2093988
• DTXSID00212767

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9606	96.06%
Caco-2	+	0.9174	91.74%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9068	90.68%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9188	91.88%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5871	58.71%
P-glycoprotein inhibitior	-	0.5612	56.12%
P-glycoprotein substrate	-	0.7189	71.89%
CYP3A4 substrate	-	0.5744	57.44%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	+	0.5079	50.79%
CYP3A4 inhibition	-	0.6766	67.66%
CYP2C9 inhibition	-	0.5503	55.03%
CYP2C19 inhibition	+	0.8885	88.85%
CYP2D6 inhibition	-	0.7839	78.39%
CYP1A2 inhibition	+	0.6875	68.75%
CYP2C8 inhibition	+	0.7880	78.80%
CYP inhibitory promiscuity	+	0.7001	70.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7043	70.43%
Carcinogenicity (trinary)	Non-required	0.6303	63.03%
Eye corrosion	-	0.9563	95.63%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9472	94.72%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7953	79.53%
Micronuclear	-	0.7467	74.67%
Hepatotoxicity	-	0.8039	80.39%
skin sensitisation	-	0.8797	87.97%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.7123	71.23%
Acute Oral Toxicity (c)	III	0.6888	68.88%
Estrogen receptor binding	+	0.8218	82.18%
Androgen receptor binding	+	0.6014	60.14%
Thyroid receptor binding	+	0.7983	79.83%
Glucocorticoid receptor binding	+	0.5576	55.76%
Aromatase binding	-	0.5196	51.96%
PPAR gamma	+	0.5231	52.31%
Honey bee toxicity	-	0.9199	91.99%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5651	56.51%
Fish aquatic toxicity	+	0.9209	92.09%

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	96.43%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	92.13%	90.20%
CHEMBL2581	P07339	Cathepsin D	91.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.36%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.75%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.60%	99.17%
CHEMBL2535	P11166	Glucose transporter	88.50%	98.75%
CHEMBL4208	P20618	Proteasome component C5	85.55%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.46%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.35%	86.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.42%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.94%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.31%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.00%	95.89%

Plants that contains it

• Combretum caffrum

Cross-Links

• PubChem: 152354
• NPASS: NPC470626
• ChEMBL: CHEMBL2093988