1-Methoxy-2-[3-(4-methoxyphenyl)prop-1-en-2-yl]-4-prop-2-enylbenzene

Details

• Internal ID: 16c8ddf9-e695-4697-bfa1-33cfe963996e
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 1-methoxy-2-[3-(4-methoxyphenyl)prop-1-en-2-yl]-4-prop-2-enylbenzene
• InChI: InChI=1S/C20H22O2/c1-5-6-16-9-12-20(22-4)19(14-16)15(2)13-17-7-10-18(21-3)11-8-17/h5,7-12,14H,1-2,6,13H2,3-4H3
• InChI Key: VOARRGWJRSNIEP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₂
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.161979940 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

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	+	0.9153	91.53%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8169	81.69%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8849	88.49%
OATP1B3 inhibitior	+	0.9667	96.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7936	79.36%
P-glycoprotein inhibitior	-	0.4731	47.31%
P-glycoprotein substrate	-	0.8103	81.03%
CYP3A4 substrate	-	0.5216	52.16%
CYP2C9 substrate	+	0.6057	60.57%
CYP2D6 substrate	+	0.4542	45.42%
CYP3A4 inhibition	+	0.5777	57.77%
CYP2C9 inhibition	-	0.6156	61.56%
CYP2C19 inhibition	+	0.9382	93.82%
CYP2D6 inhibition	-	0.7748	77.48%
CYP1A2 inhibition	+	0.9171	91.71%
CYP2C8 inhibition	+	0.7749	77.49%
CYP inhibitory promiscuity	+	0.9665	96.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6543	65.43%
Carcinogenicity (trinary)	Non-required	0.5947	59.47%
Eye corrosion	-	0.9588	95.88%
Eye irritation	+	0.6520	65.20%
Skin irritation	-	0.8635	86.35%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8448	84.48%
Micronuclear	-	0.6067	60.67%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.7503	75.03%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.7237	72.37%
Acute Oral Toxicity (c)	III	0.8328	83.28%
Estrogen receptor binding	+	0.8177	81.77%
Androgen receptor binding	+	0.5625	56.25%
Thyroid receptor binding	+	0.6151	61.51%
Glucocorticoid receptor binding	+	0.6773	67.73%
Aromatase binding	+	0.7172	71.72%
PPAR gamma	-	0.5721	57.21%
Honey bee toxicity	-	0.8534	85.34%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	97.73%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.68%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.59%	90.24%
CHEMBL4208	P20618	Proteasome component C5	93.27%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.75%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.74%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.72%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.06%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.96%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.16%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	86.96%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.01%	94.00%
CHEMBL2535	P11166	Glucose transporter	82.99%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.72%	94.45%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	81.40%	88.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.94%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.58%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15714597
• LOTUS: LTS0009964
• wikiData: Q105290070