[(E)-3-(4-methoxyphenyl)prop-2-enyl] (Z)-2-methyl-4-(3-methylbutanoyloxy)but-2-enoate

Details

• Internal ID: 664a4e39-6513-4806-915a-b673c9dcbe07
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: [(E)-3-(4-methoxyphenyl)prop-2-enyl] (Z)-2-methyl-4-(3-methylbutanoyloxy)but-2-enoate
• InChI: InChI=1S/C20H26O5/c1-15(2)14-19(21)24-13-11-16(3)20(22)25-12-5-6-17-7-9-18(23-4)10-8-17/h5-11,15H,12-14H2,1-4H3/b6-5+,16-11-
• InChI Key: AAQRLPMQWQNFFZ-SYHUXOJYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.8795	87.95%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8865	88.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9007	90.07%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8981	89.81%
P-glycoprotein inhibitior	+	0.5952	59.52%
P-glycoprotein substrate	-	0.8528	85.28%
CYP3A4 substrate	+	0.5255	52.55%
CYP2C9 substrate	-	0.5844	58.44%
CYP2D6 substrate	-	0.8826	88.26%
CYP3A4 inhibition	-	0.5621	56.21%
CYP2C9 inhibition	-	0.7420	74.20%
CYP2C19 inhibition	-	0.5189	51.89%
CYP2D6 inhibition	-	0.8880	88.80%
CYP1A2 inhibition	-	0.6178	61.78%
CYP2C8 inhibition	-	0.8134	81.34%
CYP inhibitory promiscuity	-	0.7517	75.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6607	66.07%
Carcinogenicity (trinary)	Non-required	0.5891	58.91%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.8430	84.30%
Skin irritation	-	0.8887	88.87%
Skin corrosion	-	0.9894	98.94%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8708	87.08%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.5569	55.69%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5250	52.50%
Acute Oral Toxicity (c)	III	0.5298	52.98%
Estrogen receptor binding	+	0.5460	54.60%
Androgen receptor binding	+	0.6418	64.18%
Thyroid receptor binding	+	0.5651	56.51%
Glucocorticoid receptor binding	-	0.4942	49.42%
Aromatase binding	+	0.5222	52.22%
PPAR gamma	-	0.6270	62.70%
Honey bee toxicity	-	0.8950	89.50%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	96.75%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.32%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.37%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.95%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.68%	94.45%
CHEMBL4208	P20618	Proteasome component C5	87.16%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.87%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.36%	90.17%
CHEMBL2581	P07339	Cathepsin D	83.08%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.68%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.02%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.05%	99.15%
CHEMBL2535	P11166	Glucose transporter	80.52%	98.75%

Plants that contains it

• Morina chinensis

Cross-Links

• PubChem: 10712594
• LOTUS: LTS0018963
• wikiData: Q104908286