2,6,6,9-Tetramethyl-12-oxatricyclo[6.3.1.01,7]dodec-9-ene

Details

• Internal ID: eeaa5cb3-3174-4fb1-9daa-a2596146293c
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 2,6,6,9-tetramethyl-12-oxatricyclo[6.3.1.01,7]dodec-9-ene
• SMILES (Canonical): CC1CCCC(C2C13CC=C(C2O3)C)(C)C
• SMILES (Isomeric): CC1CCCC(C2C13CC=C(C2O3)C)(C)C
• InChI: InChI=1S/C15H24O/c1-10-7-9-15-11(2)6-5-8-14(3,4)13(15)12(10)16-15/h7,11-13H,5-6,8-9H2,1-4H3
• InChI Key: ZKLMKYSMZGGNSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.94
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.8197	81.97%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4119	41.19%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9401	94.01%
P-glycoprotein inhibitior	-	0.9055	90.55%
P-glycoprotein substrate	-	0.9109	91.09%
CYP3A4 substrate	+	0.5450	54.50%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7238	72.38%
CYP3A4 inhibition	-	0.8188	81.88%
CYP2C9 inhibition	-	0.5722	57.22%
CYP2C19 inhibition	+	0.5812	58.12%
CYP2D6 inhibition	-	0.9065	90.65%
CYP1A2 inhibition	-	0.5448	54.48%
CYP2C8 inhibition	+	0.4721	47.21%
CYP inhibitory promiscuity	-	0.8160	81.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5666	56.66%
Eye corrosion	-	0.9682	96.82%
Eye irritation	-	0.6706	67.06%
Skin irritation	-	0.5913	59.13%
Skin corrosion	-	0.9497	94.97%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4689	46.89%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5535	55.35%
skin sensitisation	+	0.5628	56.28%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5616	56.16%
Acute Oral Toxicity (c)	III	0.7638	76.38%
Estrogen receptor binding	-	0.7354	73.54%
Androgen receptor binding	-	0.5979	59.79%
Thyroid receptor binding	-	0.6071	60.71%
Glucocorticoid receptor binding	-	0.6899	68.99%
Aromatase binding	-	0.7614	76.14%
PPAR gamma	-	0.7253	72.53%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9443	94.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.73%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.45%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.13%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.06%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.85%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	85.29%	97.79%
CHEMBL1871	P10275	Androgen Receptor	84.05%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.19%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.73%	96.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.38%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.86%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.70%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.60%	97.14%
CHEMBL2581	P07339	Cathepsin D	81.14%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.00%	94.80%

Plants that contains it

• Juniperus chinensis

Cross-Links

• PubChem: 74020969
• LOTUS: LTS0010132
• wikiData: Q105378559