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

Details

• Internal ID: b2da7aef-21cf-4221-a15b-161fce3a26bb
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC=CC1=CC(=C(C=C1)O)OC
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC/C=C/C1=CC(=C(C=C1)O)OC
• InChI: InChI=1S/C15H18O4/c1-4-11(2)15(17)19-9-5-6-12-7-8-13(16)14(10-12)18-3/h4-8,10,16H,9H2,1-3H3/b6-5+,11-4-
• InChI Key: OEGQDBRSUCLZII-AHJSKDGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	+	0.8599	85.99%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8610	86.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8947	89.47%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7257	72.57%
P-glycoprotein inhibitior	-	0.9371	93.71%
P-glycoprotein substrate	-	0.9352	93.52%
CYP3A4 substrate	-	0.5366	53.66%
CYP2C9 substrate	-	0.8049	80.49%
CYP2D6 substrate	-	0.8519	85.19%
CYP3A4 inhibition	-	0.7764	77.64%
CYP2C9 inhibition	-	0.7101	71.01%
CYP2C19 inhibition	-	0.6851	68.51%
CYP2D6 inhibition	-	0.9043	90.43%
CYP1A2 inhibition	-	0.6681	66.81%
CYP2C8 inhibition	+	0.4822	48.22%
CYP inhibitory promiscuity	-	0.5145	51.45%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7505	75.05%
Carcinogenicity (trinary)	Non-required	0.7076	70.76%
Eye corrosion	-	0.9731	97.31%
Eye irritation	+	0.6693	66.93%
Skin irritation	-	0.7056	70.56%
Skin corrosion	-	0.9855	98.55%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6248	62.48%
Micronuclear	-	0.5594	55.94%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6275	62.75%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5611	56.11%
Acute Oral Toxicity (c)	III	0.7268	72.68%
Estrogen receptor binding	+	0.8400	84.00%
Androgen receptor binding	+	0.5532	55.32%
Thyroid receptor binding	+	0.5640	56.40%
Glucocorticoid receptor binding	+	0.6367	63.67%
Aromatase binding	+	0.6588	65.88%
PPAR gamma	-	0.7679	76.79%
Honey bee toxicity	-	0.8902	89.02%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.9720	97.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.19%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.95%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.36%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.81%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.37%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.17%	89.00%
CHEMBL3194	P02766	Transthyretin	88.00%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.18%	90.00%
CHEMBL2535	P11166	Glucose transporter	85.86%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.01%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.05%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.56%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.86%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.35%	96.95%

Plants that contains it

• Diplostephium floribundum

Cross-Links

• PubChem: 101618875
• LOTUS: LTS0114231
• wikiData: Q105190266