4-[2-(2-Methoxy-5-prop-2-enylphenyl)prop-2-enyl]phenol

Details

• Internal ID: 180faf12-cec7-4585-951c-fcc4402735e4
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 4-[2-(2-methoxy-5-prop-2-enylphenyl)prop-2-enyl]phenol
• InChI: InChI=1S/C19H20O2/c1-4-5-15-8-11-19(21-3)18(13-15)14(2)12-16-6-9-17(20)10-7-16/h4,6-11,13,20H,1-2,5,12H2,3H3
• InChI Key: YGJSCXLCESYVJT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₂
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.39
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.7932	79.32%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8359	83.59%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8270	82.70%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6804	68.04%
P-glycoprotein inhibitior	-	0.7278	72.78%
P-glycoprotein substrate	-	0.7116	71.16%
CYP3A4 substrate	-	0.5157	51.57%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	+	0.4345	43.45%
CYP3A4 inhibition	-	0.5726	57.26%
CYP2C9 inhibition	-	0.5204	52.04%
CYP2C19 inhibition	+	0.8855	88.55%
CYP2D6 inhibition	-	0.8259	82.59%
CYP1A2 inhibition	+	0.8659	86.59%
CYP2C8 inhibition	+	0.9124	91.24%
CYP inhibitory promiscuity	+	0.9254	92.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6443	64.43%
Carcinogenicity (trinary)	Non-required	0.6146	61.46%
Eye corrosion	-	0.9728	97.28%
Eye irritation	+	0.6004	60.04%
Skin irritation	-	0.7889	78.89%
Skin corrosion	-	0.9107	91.07%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3834	38.34%
Micronuclear	-	0.5718	57.18%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.7672	76.72%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6381	63.81%
Acute Oral Toxicity (c)	III	0.8001	80.01%
Estrogen receptor binding	+	0.8102	81.02%
Androgen receptor binding	+	0.6694	66.94%
Thyroid receptor binding	+	0.5927	59.27%
Glucocorticoid receptor binding	+	0.6580	65.80%
Aromatase binding	+	0.7788	77.88%
PPAR gamma	+	0.6476	64.76%
Honey bee toxicity	-	0.7864	78.64%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9898	98.98%

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	94.65%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	94.64%	90.20%
CHEMBL2581	P07339	Cathepsin D	93.18%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.55%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.15%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.40%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.05%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.77%	94.45%
CHEMBL240	Q12809	HERG	86.99%	89.76%
CHEMBL4208	P20618	Proteasome component C5	86.34%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.98%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.66%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.65%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.99%	90.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.45%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.13%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.80%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.07%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15714596
• LOTUS: LTS0230484
• wikiData: Q105348120