2-(3,4-Dimethoxyphenyl)ethenyl 3-(3,4-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: 86dbe605-9dec-4a6c-9a47-ada56ff1f929
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: 2-(3,4-dimethoxyphenyl)ethenyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=C(C=C1)C=CC(=O)OC=CC2=CC(=C(C=C2)OC)OC)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)C=CC(=O)OC=CC2=CC(=C(C=C2)OC)OC)OC
• InChI: InChI=1S/C21H22O6/c1-23-17-8-5-15(13-19(17)25-3)7-10-21(22)27-12-11-16-6-9-18(24-2)20(14-16)26-4/h5-14H,1-4H3
• InChI Key: FFJRMUMVFUHXCF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₆
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.14163842 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.7959	79.59%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8279	82.79%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9480	94.80%
OATP1B3 inhibitior	+	0.9645	96.45%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9629	96.29%
P-glycoprotein inhibitior	+	0.8832	88.32%
P-glycoprotein substrate	-	0.8981	89.81%
CYP3A4 substrate	-	0.5773	57.73%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8440	84.40%
CYP3A4 inhibition	+	0.5260	52.60%
CYP2C9 inhibition	-	0.8570	85.70%
CYP2C19 inhibition	+	0.7381	73.81%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	+	0.8292	82.92%
CYP2C8 inhibition	+	0.5146	51.46%
CYP inhibitory promiscuity	+	0.7664	76.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7331	73.31%
Carcinogenicity (trinary)	Non-required	0.4774	47.74%
Eye corrosion	-	0.9657	96.57%
Eye irritation	-	0.6623	66.23%
Skin irritation	-	0.8527	85.27%
Skin corrosion	-	0.9951	99.51%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8198	81.98%
Micronuclear	+	0.5207	52.07%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.9417	94.17%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.5392	53.92%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.7820	78.20%
Acute Oral Toxicity (c)	III	0.6374	63.74%
Estrogen receptor binding	+	0.9229	92.29%
Androgen receptor binding	+	0.7453	74.53%
Thyroid receptor binding	+	0.8141	81.41%
Glucocorticoid receptor binding	+	0.8138	81.38%
Aromatase binding	+	0.6870	68.70%
PPAR gamma	+	0.6492	64.92%
Honey bee toxicity	-	0.9131	91.31%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	0.9951	99.51%

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	95.79%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.50%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.38%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.04%	91.11%
CHEMBL2535	P11166	Glucose transporter	85.46%	98.75%
CHEMBL4208	P20618	Proteasome component C5	85.20%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.85%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	84.64%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.40%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.37%	89.00%
CHEMBL3194	P02766	Transthyretin	83.07%	90.71%

Plants that contains it

• Lavandula angustifolia

Cross-Links

• PubChem: 163015256
• LOTUS: LTS0188918
• wikiData: Q104994486