Benzene, 1,3-dimethoxy-5-(2-phenylethyl)-

Details

• Internal ID: a6a53483-ed02-44ad-b578-34bef480e10d
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 1,3-dimethoxy-5-(2-phenylethyl)benzene
• SMILES (Canonical): COC1=CC(=CC(=C1)CCC2=CC=CC=C2)OC
• SMILES (Isomeric): COC1=CC(=CC(=C1)CCC2=CC=CC=C2)OC
• InChI: InChI=1S/C16H18O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
• InChI Key: PBHUJCQHJCTMDJ-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₂
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.130679813 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• Benzene, 1,3-dimethoxy-5-(2-phenylethyl)-
• 78916-50-4
• 1,3-DIMETHOXY-5-(2-PHENYLETHYL)BENZENE
• 3,5-Dimethoxybibenzyl (8)
• SCHEMBL1972535
• DTXSID70441466
• CHEBI:195309
• BDBM246490

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.9258	92.58%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8584	85.84%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9184	91.84%
OATP1B3 inhibitior	+	0.9603	96.03%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6840	68.40%
P-glycoprotein substrate	-	0.7651	76.51%
CYP3A4 substrate	-	0.6597	65.97%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	+	0.5275	52.75%
CYP3A4 inhibition	-	0.8740	87.40%
CYP2C9 inhibition	-	0.8407	84.07%
CYP2C19 inhibition	+	0.8378	83.78%
CYP2D6 inhibition	-	0.8693	86.93%
CYP1A2 inhibition	+	0.9275	92.75%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.7653	76.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6342	63.42%
Carcinogenicity (trinary)	Non-required	0.5756	57.56%
Eye corrosion	-	0.7629	76.29%
Eye irritation	+	0.8492	84.92%
Skin irritation	-	0.7538	75.38%
Skin corrosion	-	0.9648	96.48%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7346	73.46%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5859	58.59%
skin sensitisation	-	0.6211	62.11%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.7240	72.40%
Acute Oral Toxicity (c)	III	0.7227	72.27%
Estrogen receptor binding	+	0.8391	83.91%
Androgen receptor binding	+	0.6320	63.20%
Thyroid receptor binding	+	0.6933	69.33%
Glucocorticoid receptor binding	+	0.5533	55.33%
Aromatase binding	+	0.5496	54.96%
PPAR gamma	-	0.4860	48.60%
Honey bee toxicity	-	0.8786	87.86%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.8100	81.00%
Fish aquatic toxicity	+	0.7696	76.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	95.72%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.15%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.53%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.92%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.38%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	87.52%	93.31%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.94%	92.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.65%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	83.19%	94.73%
CHEMBL4208	P20618	Proteasome component C5	82.63%	90.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.27%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.90%	99.17%
CHEMBL2535	P11166	Glucose transporter	80.74%	98.75%

Plants that contains it

• Bletilla striata
• Picea abies
• Radula javanica
• Syzygium aromaticum

Cross-Links

• PubChem: 10538117
• NPASS: NPC299759
• LOTUS: LTS0219914
• wikiData: Q82258237