1,3-dimethoxy-5-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]benzene

Details

• Internal ID: 24b4b89a-a328-4cd8-90e5-4afe6aa450d8
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 1,3-dimethoxy-5-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]benzene
• InChI: InChI=1S/C21H24O3/c1-16(2)11-12-24-19-9-7-17(8-10-19)5-6-18-13-20(22-3)15-21(14-18)23-4/h5-11,13-15H,12H2,1-4H3/b6-5+
• InChI Key: NVRMYKCCULLFNQ-AATRIKPKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₃
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.17254462 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.22
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8391	83.91%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8511	85.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9475	94.75%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9567	95.67%
P-glycoprotein inhibitior	+	0.7581	75.81%
P-glycoprotein substrate	-	0.9357	93.57%
CYP3A4 substrate	-	0.5799	57.99%
CYP2C9 substrate	+	0.6036	60.36%
CYP2D6 substrate	-	0.6859	68.59%
CYP3A4 inhibition	-	0.6613	66.13%
CYP2C9 inhibition	-	0.8019	80.19%
CYP2C19 inhibition	+	0.8209	82.09%
CYP2D6 inhibition	-	0.8490	84.90%
CYP1A2 inhibition	+	0.8350	83.50%
CYP2C8 inhibition	-	0.6457	64.57%
CYP inhibitory promiscuity	+	0.8850	88.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7201	72.01%
Carcinogenicity (trinary)	Non-required	0.6742	67.42%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.5315	53.15%
Skin irritation	-	0.8351	83.51%
Skin corrosion	-	0.9861	98.61%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8561	85.61%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.5680	56.80%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6323	63.23%
Acute Oral Toxicity (c)	III	0.6284	62.84%
Estrogen receptor binding	+	0.8795	87.95%
Androgen receptor binding	+	0.8294	82.94%
Thyroid receptor binding	+	0.8039	80.39%
Glucocorticoid receptor binding	+	0.6524	65.24%
Aromatase binding	+	0.8625	86.25%
PPAR gamma	+	0.7170	71.70%
Honey bee toxicity	-	0.9322	93.22%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9902	99.02%

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	96.61%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL4208	P20618	Proteasome component C5	92.29%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.22%	96.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.08%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.78%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	89.82%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	88.97%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.28%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.65%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.36%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.23%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	83.83%	95.93%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.20%	97.53%

Plants that contains it

• Deguelia rufescens

Cross-Links

• PubChem: 56951462
• LOTUS: LTS0201769
• wikiData: Q105186380