6-Methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

Details

• Internal ID: a56de27f-22ae-43df-8d64-94eb495e4ca4
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
• SMILES (Canonical): CC(=C)C1CCC2(C(C1=O)O2)C
• SMILES (Isomeric): CC(=C)C1CCC2(C(C1=O)O2)C
• InChI: InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h7,9H,1,4-5H2,2-3H3
• InChI Key: PGNRDRLKFUESIU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• DTXSID70335553
• Piperitenone oxide3-Isopropenyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.5992	59.92%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4321	43.21%
OATP2B1 inhibitior	-	0.8464	84.64%
OATP1B1 inhibitior	+	0.9225	92.25%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9263	92.63%
P-glycoprotein inhibitior	-	0.9806	98.06%
P-glycoprotein substrate	-	0.9533	95.33%
CYP3A4 substrate	+	0.5212	52.12%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7762	77.62%
CYP3A4 inhibition	-	0.7862	78.62%
CYP2C9 inhibition	-	0.8738	87.38%
CYP2C19 inhibition	-	0.6709	67.09%
CYP2D6 inhibition	-	0.9107	91.07%
CYP1A2 inhibition	+	0.6372	63.72%
CYP2C8 inhibition	-	0.9563	95.63%
CYP inhibitory promiscuity	-	0.9088	90.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5390	53.90%
Eye corrosion	-	0.9538	95.38%
Eye irritation	+	0.7312	73.12%
Skin irritation	+	0.5792	57.92%
Skin corrosion	-	0.8953	89.53%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6808	68.08%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	+	0.6358	63.58%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6879	68.79%
Acute Oral Toxicity (c)	III	0.6016	60.16%
Estrogen receptor binding	-	0.8206	82.06%
Androgen receptor binding	-	0.5916	59.16%
Thyroid receptor binding	-	0.7660	76.60%
Glucocorticoid receptor binding	-	0.8071	80.71%
Aromatase binding	-	0.8574	85.74%
PPAR gamma	-	0.7961	79.61%
Honey bee toxicity	-	0.8432	84.32%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8475	84.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.48%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.63%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.82%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.36%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.77%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.45%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.17%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.08%	94.45%

Plants that contains it

• Mentha canadensis

Cross-Links

• PubChem: 525915
• NPASS: NPC226760