[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] (Z)-2-(hydroxymethyl)but-2-enoate

Details

• Internal ID: bc212406-9399-4c74-aa16-e986c3527606
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: [(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] (Z)-2-(hydroxymethyl)but-2-enoate
• InChI: InChI=1S/C16H20O5/c1-4-13(11-17)16(18)21-9-5-6-12-7-8-14(19-2)15(10-12)20-3/h4-8,10,17H,9,11H2,1-3H3/b6-5+,13-4-
• InChI Key: AQOVEYNSQFBSQX-STMBSLSDSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.8856	88.56%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8552	85.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9064	90.64%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8294	82.94%
P-glycoprotein inhibitior	-	0.8628	86.28%
P-glycoprotein substrate	-	0.8500	85.00%
CYP3A4 substrate	-	0.5323	53.23%
CYP2C9 substrate	-	0.8044	80.44%
CYP2D6 substrate	-	0.8585	85.85%
CYP3A4 inhibition	-	0.8361	83.61%
CYP2C9 inhibition	-	0.8593	85.93%
CYP2C19 inhibition	-	0.6580	65.80%
CYP2D6 inhibition	-	0.8997	89.97%
CYP1A2 inhibition	-	0.6110	61.10%
CYP2C8 inhibition	-	0.5585	55.85%
CYP inhibitory promiscuity	-	0.7724	77.24%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7288	72.88%
Carcinogenicity (trinary)	Non-required	0.7768	77.68%
Eye corrosion	-	0.9751	97.51%
Eye irritation	-	0.5810	58.10%
Skin irritation	-	0.7528	75.28%
Skin corrosion	-	0.9839	98.39%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6867	68.67%
Hepatotoxicity	+	0.5055	50.55%
skin sensitisation	-	0.6515	65.15%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.5974	59.74%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7116	71.16%
Acute Oral Toxicity (c)	III	0.6338	63.38%
Estrogen receptor binding	+	0.8448	84.48%
Androgen receptor binding	+	0.5318	53.18%
Thyroid receptor binding	+	0.6227	62.27%
Glucocorticoid receptor binding	+	0.5787	57.87%
Aromatase binding	+	0.7106	71.06%
PPAR gamma	-	0.8044	80.44%
Honey bee toxicity	-	0.9334	93.34%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9760	97.60%

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	96.77%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.61%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.22%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.44%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.75%	89.00%
CHEMBL2535	P11166	Glucose transporter	84.11%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	83.39%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.13%	96.95%
CHEMBL3194	P02766	Transthyretin	81.07%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	81.00%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.82%	89.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.54%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.53%	94.45%
CHEMBL4208	P20618	Proteasome component C5	80.08%	90.00%

Plants that contains it

• Morina chinensis

Cross-Links

• PubChem: 10708762
• LOTUS: LTS0204958
• wikiData: Q104916976