(2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate

Details

• Internal ID: 3ad091f7-afc5-4412-8ac2-4d06eb092d33
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate
• InChI: InChI=1S/C15H20O3/c1-5-7-12-8-9-13(14(10-12)17-4)18-15(16)11(3)6-2/h5,8-11H,1,6-7H2,2-4H3/t11-/m1/s1
• InChI Key: SGAQPQHTGWRULN-LLVKDONJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.8654	86.54%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7968	79.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8512	85.12%
OATP1B3 inhibitior	+	0.9692	96.92%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7017	70.17%
P-glycoprotein inhibitior	-	0.8848	88.48%
P-glycoprotein substrate	-	0.7357	73.57%
CYP3A4 substrate	-	0.5459	54.59%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8176	81.76%
CYP3A4 inhibition	-	0.7667	76.67%
CYP2C9 inhibition	-	0.8299	82.99%
CYP2C19 inhibition	-	0.7533	75.33%
CYP2D6 inhibition	-	0.9189	91.89%
CYP1A2 inhibition	-	0.5085	50.85%
CYP2C8 inhibition	+	0.6297	62.97%
CYP inhibitory promiscuity	-	0.5553	55.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7196	71.96%
Carcinogenicity (trinary)	Non-required	0.5234	52.34%
Eye corrosion	-	0.7678	76.78%
Eye irritation	-	0.7140	71.40%
Skin irritation	-	0.7589	75.89%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7689	76.89%
Micronuclear	-	0.7193	71.93%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.7608	76.08%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.5170	51.70%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.8429	84.29%
Acute Oral Toxicity (c)	III	0.7736	77.36%
Estrogen receptor binding	+	0.7872	78.72%
Androgen receptor binding	-	0.7263	72.63%
Thyroid receptor binding	-	0.5761	57.61%
Glucocorticoid receptor binding	-	0.6214	62.14%
Aromatase binding	+	0.6483	64.83%
PPAR gamma	-	0.7270	72.70%
Honey bee toxicity	-	0.7165	71.65%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5452	54.52%
Fish aquatic toxicity	+	0.9953	99.53%

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	98.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.36%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.52%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	91.26%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.85%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.00%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.63%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.36%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.00%	96.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.57%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.53%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.41%	94.73%
CHEMBL4208	P20618	Proteasome component C5	82.22%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.02%	90.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.47%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.01%	95.89%

Plants that contains it

• Aster indicus

Cross-Links

• PubChem: 93483199
• LOTUS: LTS0211017
• wikiData: Q105252194