1-Methoxy-4-[(E)-2-(4-methoxyphenyl)pent-2-en-3-yl]benzene

Details

• Internal ID: 7a8eaca8-0ad3-4ca8-a54f-d515dfc7b545
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 1-methoxy-4-[(E)-2-(4-methoxyphenyl)pent-2-en-3-yl]benzene
• SMILES (Canonical): CCC(=C(C)C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC
• SMILES (Isomeric): CC/C(=C(/C)\C1=CC=C(C=C1)OC)/C2=CC=C(C=C2)OC
• InChI: InChI=1S/C19H22O2/c1-5-19(16-8-12-18(21-4)13-9-16)14(2)15-6-10-17(20-3)11-7-15/h6-13H,5H2,1-4H3/b19-14+
• InChI Key: GLMZVDLRKUSZRC-XMHGGMMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₂
• Molecular Weight: 282.40 g/mol
• Exact Mass: 282.161979940 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.04
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 1,1'-(1-Ethyl-2-methyl-1,2-ethenediyl)bis(4-methoxybenzene)
• Benzene, 1,1'-(1-ethyl-2-methyl-1,2-ethenediyl)bis[4-methoxy-
• 55044-13-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9360	93.60%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7212	72.12%
OATP2B1 inhibitior	-	0.8411	84.11%
OATP1B1 inhibitior	+	0.9330	93.30%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8871	88.71%
P-glycoprotein inhibitior	+	0.5721	57.21%
P-glycoprotein substrate	-	0.8759	87.59%
CYP3A4 substrate	-	0.6008	60.08%
CYP2C9 substrate	+	0.6306	63.06%
CYP2D6 substrate	+	0.4015	40.15%
CYP3A4 inhibition	-	0.5567	55.67%
CYP2C9 inhibition	-	0.7715	77.15%
CYP2C19 inhibition	+	0.8442	84.42%
CYP2D6 inhibition	-	0.7663	76.63%
CYP1A2 inhibition	+	0.7609	76.09%
CYP2C8 inhibition	+	0.8364	83.64%
CYP inhibitory promiscuity	+	0.9326	93.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5739	57.39%
Carcinogenicity (trinary)	Non-required	0.5407	54.07%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8177	81.77%
Skin irritation	-	0.8146	81.46%
Skin corrosion	-	0.9852	98.52%
Ames mutagenesis	-	0.8223	82.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.8526	85.26%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5840	58.40%
skin sensitisation	+	0.6627	66.27%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6530	65.30%
Acute Oral Toxicity (c)	III	0.8455	84.55%
Estrogen receptor binding	+	0.9162	91.62%
Androgen receptor binding	+	0.8653	86.53%
Thyroid receptor binding	+	0.7527	75.27%
Glucocorticoid receptor binding	+	0.6543	65.43%
Aromatase binding	+	0.6614	66.14%
PPAR gamma	+	0.7135	71.35%
Honey bee toxicity	-	0.9805	98.05%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9886	98.86%

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	92.55%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.57%	93.99%
CHEMBL4208	P20618	Proteasome component C5	91.49%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	91.44%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.65%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.05%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	83.34%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.46%	94.00%

Plants that contains it

• Illicium verum

Cross-Links

• PubChem: 13119212
• NPASS: NPC25978