(E)-1-(3',4'-Dimethoxyphenyl)butadiene

Details

• Internal ID: b8b7ae5f-133a-42ef-afe0-c0831147b809
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 4-[(1E)-buta-1,3-dienyl]-1,2-dimethoxybenzene
• InChI: InChI=1S/C12H14O2/c1-4-5-6-10-7-8-11(13-2)12(9-10)14-3/h4-9H,1H2,2-3H3/b6-5+
• InChI Key: JFHQUUYHTBVHHK-AATRIKPKSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• SCHEMBL4086982
• JFHQUUYHTBVHHK-AATRIKPKSA-N
• (e)-4-(3,4-dimethoxyphenyl)butadiene
• (E)-1-(3',4'-Dimethoxyphenyl)butadiene
• (E)-4-(Buta-1,3-dien-1-yl)-1,2-dimethoxybenzene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.9157	91.57%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7656	76.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9469	94.69%
OATP1B3 inhibitior	+	0.9838	98.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7408	74.08%
P-glycoprotein inhibitior	-	0.9717	97.17%
P-glycoprotein substrate	-	0.9343	93.43%
CYP3A4 substrate	-	0.6173	61.73%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	+	0.3530	35.30%
CYP3A4 inhibition	-	0.7926	79.26%
CYP2C9 inhibition	-	0.9373	93.73%
CYP2C19 inhibition	-	0.5137	51.37%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	+	0.6816	68.16%
CYP2C8 inhibition	-	0.6374	63.74%
CYP inhibitory promiscuity	+	0.5541	55.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7249	72.49%
Carcinogenicity (trinary)	Non-required	0.4806	48.06%
Eye corrosion	+	0.8284	82.84%
Eye irritation	+	0.9797	97.97%
Skin irritation	+	0.6861	68.61%
Skin corrosion	-	0.7856	78.56%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3661	36.61%
Micronuclear	-	0.8367	83.67%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.8770	87.70%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.5742	57.42%
Acute Oral Toxicity (c)	III	0.9012	90.12%
Estrogen receptor binding	-	0.7257	72.57%
Androgen receptor binding	-	0.6397	63.97%
Thyroid receptor binding	-	0.6269	62.69%
Glucocorticoid receptor binding	-	0.7132	71.32%
Aromatase binding	-	0.6534	65.34%
PPAR gamma	-	0.8854	88.54%
Honey bee toxicity	-	0.6148	61.48%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.8200	82.00%
Fish aquatic toxicity	+	0.9418	94.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.17%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.91%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.66%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.06%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.70%	92.94%
CHEMBL1255126	O15151	Protein Mdm4	82.87%	90.20%
CHEMBL2487	P05067	Beta amyloid A4 protein	82.27%	96.74%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.10%	96.09%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.85%	92.38%

Plants that contains it

• Zingiber montanum

Cross-Links

• PubChem: 11528492
• LOTUS: LTS0096776
• wikiData: Q105126695