[(E)-3-(4-methoxyphenyl)prop-2-enyl] (Z)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate

Details

• Internal ID: 35610772-eec6-4e5b-8aa9-f77adbe3d16d
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: [(E)-3-(4-methoxyphenyl)prop-2-enyl] (Z)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
• InChI: InChI=1S/C20H24O5/c1-5-17(14-25-19(21)13-15(2)3)20(22)24-12-6-7-16-8-10-18(23-4)11-9-16/h5-11,13H,12,14H2,1-4H3/b7-6+,17-5-
• InChI Key: CVNWHGNSIXIBPG-GWKMRXIPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 5
• 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	+	0.9945	99.45%
Caco-2	+	0.8276	82.76%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8935	89.35%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8981	89.81%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9690	96.90%
P-glycoprotein inhibitior	+	0.7572	75.72%
P-glycoprotein substrate	-	0.8414	84.14%
CYP3A4 substrate	+	0.5461	54.61%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8839	88.39%
CYP3A4 inhibition	-	0.8967	89.67%
CYP2C9 inhibition	-	0.6807	68.07%
CYP2C19 inhibition	+	0.6047	60.47%
CYP2D6 inhibition	-	0.8853	88.53%
CYP1A2 inhibition	+	0.5699	56.99%
CYP2C8 inhibition	-	0.7190	71.90%
CYP inhibitory promiscuity	-	0.6908	69.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6312	63.12%
Carcinogenicity (trinary)	Non-required	0.6951	69.51%
Eye corrosion	-	0.9643	96.43%
Eye irritation	-	0.8778	87.78%
Skin irritation	-	0.8020	80.20%
Skin corrosion	-	0.9851	98.51%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9274	92.74%
Micronuclear	-	0.6326	63.26%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6204	62.04%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5505	55.05%
Acute Oral Toxicity (c)	III	0.5970	59.70%
Estrogen receptor binding	+	0.7352	73.52%
Androgen receptor binding	+	0.8109	81.09%
Thyroid receptor binding	+	0.6254	62.54%
Glucocorticoid receptor binding	+	0.6568	65.68%
Aromatase binding	+	0.6507	65.07%
PPAR gamma	-	0.6958	69.58%
Honey bee toxicity	-	0.9214	92.14%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.04%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.01%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.03%	86.33%
CHEMBL4208	P20618	Proteasome component C5	90.32%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.71%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.40%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.33%	98.95%

Plants that contains it

• Morina chinensis

Cross-Links

• PubChem: 10807400
• LOTUS: LTS0158557
• wikiData: Q104970903