2,6,6,9-Tetramethyl-12-oxatricyclo[6.3.1.01,7]dodecan-9-ol

Details

• Internal ID: 9638dd39-700a-48e6-920d-384274e25118
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2,6,6,9-tetramethyl-12-oxatricyclo[6.3.1.01,7]dodecan-9-ol
• SMILES (Canonical): CC1CCCC(C2C13CCC(C2O3)(C)O)(C)C
• SMILES (Isomeric): CC1CCCC(C2C13CCC(C2O3)(C)O)(C)C
• InChI: InChI=1S/C15H26O2/c1-10-6-5-7-13(2,3)11-12-14(4,16)8-9-15(10,11)17-12/h10-12,16H,5-9H2,1-4H3
• InChI Key: ASXSVCYEAPHTSV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• 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	+	0.8111	81.11%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4758	47.58%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9197	91.97%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9427	94.27%
P-glycoprotein inhibitior	-	0.9135	91.35%
P-glycoprotein substrate	-	0.8731	87.31%
CYP3A4 substrate	+	0.5442	54.42%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.7346	73.46%
CYP3A4 inhibition	-	0.9062	90.62%
CYP2C9 inhibition	-	0.7975	79.75%
CYP2C19 inhibition	-	0.7213	72.13%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.7201	72.01%
CYP2C8 inhibition	-	0.8011	80.11%
CYP inhibitory promiscuity	-	0.9867	98.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6414	64.14%
Eye corrosion	-	0.9679	96.79%
Eye irritation	+	0.6206	62.06%
Skin irritation	-	0.6713	67.13%
Skin corrosion	-	0.9119	91.19%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6259	62.59%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5927	59.27%
skin sensitisation	-	0.6387	63.87%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5519	55.19%
Acute Oral Toxicity (c)	III	0.7443	74.43%
Estrogen receptor binding	-	0.6645	66.45%
Androgen receptor binding	-	0.6418	64.18%
Thyroid receptor binding	+	0.6083	60.83%
Glucocorticoid receptor binding	-	0.6275	62.75%
Aromatase binding	-	0.6351	63.51%
PPAR gamma	-	0.6787	67.87%
Honey bee toxicity	-	0.9388	93.88%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.3895	38.95%

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	97.02%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.46%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.27%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.77%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.31%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.22%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.11%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.65%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.52%	92.94%
CHEMBL206	P03372	Estrogen receptor alpha	81.68%	97.64%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.38%	98.99%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.23%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.15%	95.89%

Plants that contains it

• Juniperus chinensis

Cross-Links

• PubChem: 85247843
• LOTUS: LTS0247001
• wikiData: Q104918166