2-Isopropyl-4-methoxy-5-methylphenyl acetate

Details

• Internal ID: 14834424-30d1-4592-ba77-8fb4c77add39
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (4-methoxy-5-methyl-2-propan-2-ylphenyl) acetate
• SMILES (Canonical): CC1=CC(=C(C=C1OC)C(C)C)OC(=O)C
• SMILES (Isomeric): CC1=CC(=C(C=C1OC)C(C)C)OC(=O)C
• InChI: InChI=1S/C13H18O3/c1-8(2)11-7-12(15-5)9(3)6-13(11)16-10(4)14/h6-8H,1-5H3
• InChI Key: DGDRPKUDABZVDM-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: 3.10
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.7929	79.29%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9344	93.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9669	96.69%
OATP1B3 inhibitior	+	0.9791	97.91%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7477	74.77%
P-glycoprotein inhibitior	-	0.9443	94.43%
P-glycoprotein substrate	-	0.8907	89.07%
CYP3A4 substrate	-	0.5765	57.65%
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	-	0.9252	92.52%
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	+	0.9147	91.47%
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	-	0.4136	41.36%
Micronuclear	-	0.7352	73.52%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.9367	93.67%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.4692	46.92%
Acute Oral Toxicity (c)	III	0.8063	80.63%
Estrogen receptor binding	-	0.4874	48.74%
Androgen receptor binding	-	0.8695	86.95%
Thyroid receptor binding	-	0.6600	66.00%
Glucocorticoid receptor binding	-	0.7322	73.22%
Aromatase binding	-	0.5133	51.33%
PPAR gamma	-	0.8237	82.37%
Honey bee toxicity	-	0.7320	73.20%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
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
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.14%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.78%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.92%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.00%	96.00%
CHEMBL2535	P11166	Glucose transporter	84.14%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.10%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.02%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.61%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.74%	95.50%

Plants that contains it

• Baccharis dracunculifolia

Cross-Links

• PubChem: 91514642
• LOTUS: LTS0256520
• wikiData: Q104978613