[(E)-3-(4-methoxyphenyl)prop-2-enyl] (Z)-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate

Details

• Internal ID: 8c94bdb3-27a1-41e4-9925-22c20900c5da
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: [(E)-3-(4-methoxyphenyl)prop-2-enyl] (Z)-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC=C(C)C(=O)OCC=CC1=CC=C(C=C1)OC
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC/C=C(/C)\C(=O)OC/C=C/C1=CC=C(C=C1)OC
• InChI: InChI=1S/C20H24O5/c1-5-15(2)19(21)25-14-12-16(3)20(22)24-13-6-7-17-8-10-18(23-4)11-9-17/h5-12H,13-14H2,1-4H3/b7-6+,15-5-,16-12-
• InChI Key: OOFFFDNFBGROFL-WYWILGHBSA-N
• Popularity: 1 reference 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: 3.90
• 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	+	0.9929	99.29%
Caco-2	+	0.8049	80.49%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8391	83.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8942	89.42%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9641	96.41%
P-glycoprotein inhibitior	+	0.7267	72.67%
P-glycoprotein substrate	-	0.9342	93.42%
CYP3A4 substrate	-	0.5099	50.99%
CYP2C9 substrate	-	0.6211	62.11%
CYP2D6 substrate	-	0.8581	85.81%
CYP3A4 inhibition	-	0.8139	81.39%
CYP2C9 inhibition	-	0.8139	81.39%
CYP2C19 inhibition	-	0.5907	59.07%
CYP2D6 inhibition	-	0.8862	88.62%
CYP1A2 inhibition	+	0.5089	50.89%
CYP2C8 inhibition	-	0.7841	78.41%
CYP inhibitory promiscuity	-	0.5968	59.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6145	61.45%
Carcinogenicity (trinary)	Non-required	0.6503	65.03%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.7706	77.06%
Skin irritation	-	0.7860	78.60%
Skin corrosion	-	0.9879	98.79%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9302	93.02%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6263	62.63%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6210	62.10%
Acute Oral Toxicity (c)	III	0.6870	68.70%
Estrogen receptor binding	+	0.7697	76.97%
Androgen receptor binding	+	0.7180	71.80%
Thyroid receptor binding	+	0.5393	53.93%
Glucocorticoid receptor binding	+	0.5395	53.95%
Aromatase binding	+	0.6314	63.14%
PPAR gamma	-	0.5654	56.54%
Honey bee toxicity	-	0.9065	90.65%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9861	98.61%

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	95.77%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.60%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.18%	95.56%
CHEMBL4208	P20618	Proteasome component C5	91.03%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.54%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.14%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	86.45%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.59%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	80.50%	94.73%

Plants that contains it

• Morina chinensis

Cross-Links

• PubChem: 10617424
• LOTUS: LTS0036729
• wikiData: Q105195334