2-Isopropyl-4-methoxy-5-methylphenyl isobutyrate

Details

• Internal ID: d157f55e-8ff8-4239-854d-4bb49868fe50
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (4-methoxy-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate
• SMILES (Canonical): CC1=CC(=C(C=C1OC)C(C)C)OC(=O)C(C)C
• SMILES (Isomeric): CC1=CC(=C(C=C1OC)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C15H22O3/c1-9(2)12-8-13(17-6)11(5)7-14(12)18-15(16)10(3)4/h7-10H,1-6H3
• InChI Key: JGJKXXDVWAGEOY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 2-Isopropyl-4-methoxy-5-methylphenyl isobutyrate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8653	86.53%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9344	93.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9631	96.31%
OATP1B3 inhibitior	+	0.9791	97.91%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6701	67.01%
P-glycoprotein inhibitior	-	0.8821	88.21%
P-glycoprotein substrate	-	0.9130	91.30%
CYP3A4 substrate	-	0.5579	55.79%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.9510	95.10%
CYP2C9 inhibition	-	0.8867	88.67%
CYP2C19 inhibition	-	0.7900	79.00%
CYP2D6 inhibition	-	0.9712	97.12%
CYP1A2 inhibition	+	0.6960	69.60%
CYP2C8 inhibition	-	0.8911	89.11%
CYP inhibitory promiscuity	-	0.7346	73.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6404	64.04%
Carcinogenicity (trinary)	Non-required	0.6102	61.02%
Eye corrosion	+	0.7205	72.05%
Eye irritation	+	0.6411	64.11%
Skin irritation	-	0.6049	60.49%
Skin corrosion	-	0.9767	97.67%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6548	65.48%
Micronuclear	-	0.7352	73.52%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9367	93.67%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.6070	60.70%
Acute Oral Toxicity (c)	III	0.8063	80.63%
Estrogen receptor binding	+	0.6932	69.32%
Androgen receptor binding	-	0.7640	76.40%
Thyroid receptor binding	-	0.5325	53.25%
Glucocorticoid receptor binding	-	0.5808	58.08%
Aromatase binding	+	0.5874	58.74%
PPAR gamma	-	0.7497	74.97%
Honey bee toxicity	-	0.7387	73.87%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9642	96.42%

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	92.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.46%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.94%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.80%	96.00%
CHEMBL2581	P07339	Cathepsin D	86.54%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.98%	97.21%
CHEMBL2535	P11166	Glucose transporter	84.91%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.38%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.06%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.08%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.08%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.63%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.19%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.05%	91.07%

Plants that contains it

• Pentanema bifrons

Cross-Links

• PubChem: 13819154
• LOTUS: LTS0097892
• wikiData: Q105127439