(4,7,7,11-Tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl) acetate

Details

• Internal ID: d153fdcb-159f-4ad0-983a-f3e88cd560b1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl) acetate
• SMILES (Canonical): CC1=CC(C(CCCC2(C(O2)CC1)C)(C)C)OC(=O)C
• SMILES (Isomeric): CC1=CC(C(CCCC2(C(O2)CC1)C)(C)C)OC(=O)C
• InChI: InChI=1S/C17H28O3/c1-12-7-8-14-17(5,20-14)10-6-9-16(3,4)15(11-12)19-13(2)18/h11,14-15H,6-10H2,1-5H3
• InChI Key: UZUDELGKTSYJPI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.8924	89.24%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6730	67.30%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9207	92.07%
OATP1B3 inhibitior	+	0.9575	95.75%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8681	86.81%
P-glycoprotein inhibitior	-	0.7266	72.66%
P-glycoprotein substrate	-	0.9241	92.41%
CYP3A4 substrate	+	0.6270	62.70%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8555	85.55%
CYP3A4 inhibition	-	0.7786	77.86%
CYP2C9 inhibition	-	0.7122	71.22%
CYP2C19 inhibition	+	0.5129	51.29%
CYP2D6 inhibition	-	0.9402	94.02%
CYP1A2 inhibition	+	0.6055	60.55%
CYP2C8 inhibition	-	0.7432	74.32%
CYP inhibitory promiscuity	-	0.9087	90.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8643	86.43%
Carcinogenicity (trinary)	Non-required	0.5767	57.67%
Eye corrosion	-	0.9706	97.06%
Eye irritation	-	0.8227	82.27%
Skin irritation	+	0.4932	49.32%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5633	56.33%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.6411	64.11%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7070	70.70%
Acute Oral Toxicity (c)	III	0.6161	61.61%
Estrogen receptor binding	+	0.6958	69.58%
Androgen receptor binding	-	0.6065	60.65%
Thyroid receptor binding	-	0.5332	53.32%
Glucocorticoid receptor binding	-	0.5285	52.85%
Aromatase binding	-	0.5357	53.57%
PPAR gamma	-	0.5948	59.48%
Honey bee toxicity	-	0.9081	90.81%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.9815	98.15%

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	94.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.61%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.52%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.15%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.94%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.13%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.41%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.60%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.23%	91.19%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.61%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.12%	94.08%

Plants that contains it

• Torilis scabra

Cross-Links

• PubChem: 162951430
• LOTUS: LTS0196631
• wikiData: Q105282476