5-[2-(2,4-Dimethoxyphenyl)ethyl]benzene-1,3-diol

Details

• Internal ID: 8729fb6f-d2ed-4df7-9290-d34d03108daa
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 5-[2-(2,4-dimethoxyphenyl)ethyl]benzene-1,3-diol
• InChI: InChI=1S/C16H18O4/c1-19-15-6-5-12(16(10-15)20-2)4-3-11-7-13(17)9-14(18)8-11/h5-10,17-18H,3-4H2,1-2H3
• InChI Key: KHRNSVGIPGSFLY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8886	88.86%
Caco-2	+	0.8729	87.29%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8688	86.88%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9138	91.38%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5370	53.70%
P-glycoprotein inhibitior	-	0.8642	86.42%
P-glycoprotein substrate	-	0.5850	58.50%
CYP3A4 substrate	-	0.5265	52.65%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	+	0.5079	50.79%
CYP3A4 inhibition	-	0.5638	56.38%
CYP2C9 inhibition	+	0.7086	70.86%
CYP2C19 inhibition	+	0.8787	87.87%
CYP2D6 inhibition	-	0.7106	71.06%
CYP1A2 inhibition	+	0.8331	83.31%
CYP2C8 inhibition	+	0.7812	78.12%
CYP inhibitory promiscuity	+	0.8879	88.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7334	73.34%
Carcinogenicity (trinary)	Non-required	0.7243	72.43%
Eye corrosion	-	0.9626	96.26%
Eye irritation	+	0.5628	56.28%
Skin irritation	-	0.7377	73.77%
Skin corrosion	-	0.7610	76.10%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6878	68.78%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8035	80.35%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6303	63.03%
Acute Oral Toxicity (c)	III	0.7179	71.79%
Estrogen receptor binding	+	0.8049	80.49%
Androgen receptor binding	+	0.5205	52.05%
Thyroid receptor binding	+	0.7611	76.11%
Glucocorticoid receptor binding	-	0.4903	49.03%
Aromatase binding	+	0.6403	64.03%
PPAR gamma	+	0.6259	62.59%
Honey bee toxicity	-	0.8971	89.71%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6151	61.51%
Fish aquatic toxicity	+	0.9310	93.10%

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	96.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL4208	P20618	Proteasome component C5	93.38%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.90%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.06%	86.33%
CHEMBL240	Q12809	HERG	89.23%	89.76%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.97%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.47%	98.95%
CHEMBL2535	P11166	Glucose transporter	87.77%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.62%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.55%	92.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.79%	99.15%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.18%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.34%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24796721
• NPASS: NPC139406