2-Methoxy-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)phenol

Details

• Internal ID: 86d8ace1-cab6-4342-bf3e-42e68cf810dc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2-methoxy-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)phenol
• InChI: InChI=1S/C19H20O3/c1-4-6-14-8-10-16(11-9-14)22-18-13-15(7-5-2)12-17(21-3)19(18)20/h4-5,8-13,20H,1-2,6-7H2,3H3
• InChI Key: KCPHPAFKVWQDHT-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₃
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• SCHEMBL18838060

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.5829	58.29%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7893	78.93%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.7896	78.96%
OATP1B3 inhibitior	+	0.9791	97.91%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7106	71.06%
P-glycoprotein inhibitior	-	0.6170	61.70%
P-glycoprotein substrate	-	0.8518	85.18%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	+	0.4247	42.47%
CYP3A4 inhibition	-	0.6191	61.91%
CYP2C9 inhibition	-	0.7442	74.42%
CYP2C19 inhibition	+	0.8154	81.54%
CYP2D6 inhibition	-	0.8538	85.38%
CYP1A2 inhibition	+	0.7968	79.68%
CYP2C8 inhibition	+	0.8476	84.76%
CYP inhibitory promiscuity	+	0.8113	81.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7621	76.21%
Carcinogenicity (trinary)	Non-required	0.5917	59.17%
Eye corrosion	-	0.9115	91.15%
Eye irritation	+	0.6192	61.92%
Skin irritation	-	0.5877	58.77%
Skin corrosion	-	0.8391	83.91%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3849	38.49%
Micronuclear	-	0.5259	52.59%
Hepatotoxicity	+	0.5585	55.85%
skin sensitisation	-	0.5461	54.61%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.7019	70.19%
Acute Oral Toxicity (c)	III	0.6920	69.20%
Estrogen receptor binding	+	0.8354	83.54%
Androgen receptor binding	-	0.4813	48.13%
Thyroid receptor binding	+	0.6580	65.80%
Glucocorticoid receptor binding	+	0.8368	83.68%
Aromatase binding	+	0.7851	78.51%
PPAR gamma	+	0.7563	75.63%
Honey bee toxicity	-	0.8438	84.38%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9832	98.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.69%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.29%	99.17%
CHEMBL4208	P20618	Proteasome component C5	92.32%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.02%	86.33%
CHEMBL240	Q12809	HERG	91.56%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.96%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.29%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.48%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.60%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.56%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.63%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.79%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.78%	92.62%
CHEMBL1255126	O15151	Protein Mdm4	80.94%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.84%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.68%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.43%	95.89%

Plants that contains it

• Magnolia henryi

Cross-Links

• PubChem: 14282783
• LOTUS: LTS0267572
• wikiData: Q105138870