(3-Methoxy-4-propan-2-ylphenyl)methyl acetate

Details

• Internal ID: f3773805-f549-40f9-abaf-b0e882b73775
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (3-methoxy-4-propan-2-ylphenyl)methyl acetate
• InChI: InChI=1S/C13H18O3/c1-9(2)12-6-5-11(7-13(12)15-4)8-16-10(3)14/h5-7,9H,8H2,1-4H3
• InChI Key: IWJQQZMMUFFRPH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₃
• Molecular Weight: 222.28 g/mol
• Exact Mass: 222.125594432 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7576	75.76%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9416	94.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9444	94.44%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6811	68.11%
P-glycoprotein inhibitior	-	0.9447	94.47%
P-glycoprotein substrate	-	0.7927	79.27%
CYP3A4 substrate	-	0.5306	53.06%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.9365	93.65%
CYP2C9 inhibition	-	0.8755	87.55%
CYP2C19 inhibition	-	0.7961	79.61%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	+	0.7571	75.71%
CYP2C8 inhibition	-	0.6623	66.23%
CYP inhibitory promiscuity	-	0.6773	67.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6492	64.92%
Carcinogenicity (trinary)	Non-required	0.6496	64.96%
Eye corrosion	-	0.8361	83.61%
Eye irritation	+	0.9390	93.90%
Skin irritation	-	0.6721	67.21%
Skin corrosion	-	0.9825	98.25%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7378	73.78%
Micronuclear	-	0.8852	88.52%
Hepatotoxicity	-	0.5725	57.25%
skin sensitisation	-	0.8098	80.98%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.5763	57.63%
Acute Oral Toxicity (c)	III	0.7076	70.76%
Estrogen receptor binding	-	0.5373	53.73%
Androgen receptor binding	-	0.7383	73.83%
Thyroid receptor binding	-	0.7731	77.31%
Glucocorticoid receptor binding	-	0.8052	80.52%
Aromatase binding	-	0.6086	60.86%
PPAR gamma	-	0.8512	85.12%
Honey bee toxicity	-	0.8036	80.36%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9770	97.70%

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	98.34%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.36%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.74%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.15%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.31%	91.11%
CHEMBL2535	P11166	Glucose transporter	87.10%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.98%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.64%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.98%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.95%	96.95%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.28%	91.65%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.25%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.45%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.26%	95.56%

Plants that contains it

• Kaunia saltensis

Cross-Links

• PubChem: 12418446
• LOTUS: LTS0221213
• wikiData: Q105121685