Methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate

Details

• Internal ID: c542bd7e-4306-48db-a555-0e98d252c58e
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate
• InChI: InChI=1S/C20H30O5/c1-13(2)7-6-8-14(3)9-18-20(12-19(22)24-5)11-16(25-18)15(23-4)10-17(20)21/h7,9,15-16,18H,6,8,10-12H2,1-5H3
• InChI Key: UQMNIDMLSKXSQI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9787	97.87%
Caco-2	+	0.7503	75.03%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7089	70.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8804	88.04%
OATP1B3 inhibitior	+	0.9074	90.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9143	91.43%
P-glycoprotein inhibitior	+	0.5907	59.07%
P-glycoprotein substrate	-	0.6551	65.51%
CYP3A4 substrate	+	0.6387	63.87%
CYP2C9 substrate	-	0.6194	61.94%
CYP2D6 substrate	-	0.8706	87.06%
CYP3A4 inhibition	-	0.7059	70.59%
CYP2C9 inhibition	-	0.7722	77.22%
CYP2C19 inhibition	-	0.7551	75.51%
CYP2D6 inhibition	-	0.9416	94.16%
CYP1A2 inhibition	-	0.7210	72.10%
CYP2C8 inhibition	-	0.7786	77.86%
CYP inhibitory promiscuity	-	0.8635	86.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5819	58.19%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.8995	89.95%
Skin irritation	-	0.6125	61.25%
Skin corrosion	-	0.9119	91.19%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4941	49.41%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.7716	77.16%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7513	75.13%
Acute Oral Toxicity (c)	III	0.4999	49.99%
Estrogen receptor binding	+	0.6205	62.05%
Androgen receptor binding	-	0.5311	53.11%
Thyroid receptor binding	+	0.5436	54.36%
Glucocorticoid receptor binding	+	0.7375	73.75%
Aromatase binding	-	0.6104	61.04%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.6900	69.00%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9760	97.60%

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	99.30%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.97%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.74%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.39%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	89.68%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.59%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	86.12%	91.19%
CHEMBL299	P17252	Protein kinase C alpha	85.60%	98.03%
CHEMBL3401	O75469	Pregnane X receptor	84.86%	94.73%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.19%	91.24%
CHEMBL2581	P07339	Cathepsin D	83.59%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.69%	85.30%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.98%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.73%	86.33%

Plants that contains it

• Miliusa balansae

Cross-Links

• PubChem: 162932987
• LOTUS: LTS0270643
• wikiData: Q105277330