1,2-Epoxymenthyl acetate

Details

• Internal ID: 7bac142a-38d8-4a0a-a02a-8cf4ff383ef0
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
• SMILES (Canonical): CC(C)C1CCC2(C(C1OC(=O)C)O2)C
• SMILES (Isomeric): CC(C)C1CCC2(C(C1OC(=O)C)O2)C
• InChI: InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3
• InChI Key: SSOQZEPUQWJEIF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9770	97.70%
Caco-2	+	0.7254	72.54%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6296	62.96%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9522	95.22%
OATP1B3 inhibitior	+	0.9764	97.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9394	93.94%
P-glycoprotein inhibitior	-	0.9209	92.09%
P-glycoprotein substrate	-	0.9269	92.69%
CYP3A4 substrate	+	0.5791	57.91%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8449	84.49%
CYP3A4 inhibition	-	0.8936	89.36%
CYP2C9 inhibition	-	0.7609	76.09%
CYP2C19 inhibition	-	0.7055	70.55%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	-	0.6530	65.30%
CYP2C8 inhibition	-	0.9536	95.36%
CYP inhibitory promiscuity	-	0.9762	97.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5662	56.62%
Eye corrosion	-	0.9457	94.57%
Eye irritation	-	0.5429	54.29%
Skin irritation	+	0.5111	51.11%
Skin corrosion	-	0.8496	84.96%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6715	67.15%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5130	51.30%
skin sensitisation	-	0.5282	52.82%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5457	54.57%
Acute Oral Toxicity (c)	III	0.4471	44.71%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5950	59.50%
Thyroid receptor binding	-	0.5272	52.72%
Glucocorticoid receptor binding	-	0.7857	78.57%
Aromatase binding	-	0.9093	90.93%
PPAR gamma	-	0.8593	85.93%
Honey bee toxicity	-	0.6951	69.51%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7155	71.55%
Fish aquatic toxicity	+	0.7758	77.58%

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	96.59%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.54%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.63%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.33%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.78%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.93%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.72%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.44%	96.47%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.01%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.36%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.68%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	80.63%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.50%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.34%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.29%	92.62%

Plants that contains it

• Stachys germanica

Cross-Links

• PubChem: 85239073
• LOTUS: LTS0263468
• wikiData: Q105259801