1,3,3,7-Tetramethyl-2-oxatricyclo[6.2.2.04,9]dodecan-10-ol

Details

• Internal ID: 5421198c-2929-4d87-a974-ff98d60a26ea
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 1,3,3,7-tetramethyl-2-oxatricyclo[6.2.2.04,9]dodecan-10-ol
• SMILES (Canonical): CC1CCC2C3C1CCC(C3O)(OC2(C)C)C
• SMILES (Isomeric): CC1CCC2C3C1CCC(C3O)(OC2(C)C)C
• InChI: InChI=1S/C15H26O2/c1-9-5-6-11-12-10(9)7-8-15(4,13(12)16)17-14(11,2)3/h9-13,16H,5-8H2,1-4H3
• InChI Key: LEPZJUGXJVBWGQ-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: 2.80
• Atomic LogP (AlogP): 2.99
• 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	+	0.9853	98.53%
Caco-2	+	0.7753	77.53%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6375	63.75%
OATP2B1 inhibitior	-	0.8460	84.60%
OATP1B1 inhibitior	+	0.9206	92.06%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9210	92.10%
P-glycoprotein inhibitior	-	0.9249	92.49%
P-glycoprotein substrate	-	0.8998	89.98%
CYP3A4 substrate	+	0.5831	58.31%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.6839	68.39%
CYP3A4 inhibition	-	0.8662	86.62%
CYP2C9 inhibition	-	0.8686	86.86%
CYP2C19 inhibition	-	0.7773	77.73%
CYP2D6 inhibition	-	0.9564	95.64%
CYP1A2 inhibition	-	0.7013	70.13%
CYP2C8 inhibition	-	0.7833	78.33%
CYP inhibitory promiscuity	-	0.9614	96.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6845	68.45%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.6312	63.12%
Skin irritation	-	0.5934	59.34%
Skin corrosion	-	0.8902	89.02%
Ames mutagenesis	-	0.8070	80.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6273	62.73%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5245	52.45%
skin sensitisation	-	0.6144	61.44%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4786	47.86%
Acute Oral Toxicity (c)	III	0.8124	81.24%
Estrogen receptor binding	-	0.6681	66.81%
Androgen receptor binding	-	0.5177	51.77%
Thyroid receptor binding	+	0.5836	58.36%
Glucocorticoid receptor binding	-	0.6501	65.01%
Aromatase binding	-	0.7047	70.47%
PPAR gamma	-	0.6405	64.05%
Honey bee toxicity	-	0.8813	88.13%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8031	80.31%

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	93.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.29%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.23%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.21%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.22%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.85%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.00%	94.80%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.28%	98.46%

Plants that contains it

• Fabiana imbricata

Cross-Links

• PubChem: 162911810
• LOTUS: LTS0032387
• wikiData: Q105150716