2,2,7,9-Tetramethyl-3-oxatricyclo[6.3.1.0(4,9)]dodecane

Details

• Internal ID: d70a5395-4f5a-4fad-8b4b-c77ff3b26522
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 2,2,7,9-tetramethyl-3-oxatricyclo[6.3.1.04,9]dodecane
• SMILES (Canonical): CC1CCC2C3(C1CC(CC3)C(O2)(C)C)C
• SMILES (Isomeric): CC1CCC2C3(C1CC(CC3)C(O2)(C)C)C
• InChI: InChI=1S/C15H26O/c1-10-5-6-13-15(4)8-7-11(9-12(10)15)14(2,3)16-13/h10-13H,5-9H2,1-4H3
• InChI Key: NVADVJRRZSUKPI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• NVADVJRRZSUKPI-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.8733	87.33%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Lysosomes	0.5031	50.31%
OATP2B1 inhibitior	-	0.8473	84.73%
OATP1B1 inhibitior	+	0.9368	93.68%
OATP1B3 inhibitior	+	0.9696	96.96%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9514	95.14%
P-glycoprotein inhibitior	-	0.9155	91.55%
P-glycoprotein substrate	-	0.8609	86.09%
CYP3A4 substrate	+	0.6377	63.77%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.7159	71.59%
CYP3A4 inhibition	-	0.9430	94.30%
CYP2C9 inhibition	-	0.7061	70.61%
CYP2C19 inhibition	-	0.5979	59.79%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.7018	70.18%
CYP2C8 inhibition	-	0.7768	77.68%
CYP inhibitory promiscuity	-	0.9067	90.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6328	63.28%
Eye corrosion	-	0.8773	87.73%
Eye irritation	+	0.7295	72.95%
Skin irritation	-	0.6556	65.56%
Skin corrosion	-	0.9418	94.18%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5590	55.90%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5089	50.89%
skin sensitisation	+	0.5740	57.40%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6682	66.82%
Acute Oral Toxicity (c)	III	0.8154	81.54%
Estrogen receptor binding	-	0.6192	61.92%
Androgen receptor binding	+	0.5204	52.04%
Thyroid receptor binding	-	0.5548	55.48%
Glucocorticoid receptor binding	-	0.6979	69.79%
Aromatase binding	-	0.6795	67.95%
PPAR gamma	-	0.7632	76.32%
Honey bee toxicity	-	0.6498	64.98%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.8972	89.72%

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	93.10%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.82%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.45%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.67%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.98%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.08%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.08%	100.00%
CHEMBL1871	P10275	Androgen Receptor	83.56%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.46%	97.14%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.66%	88.81%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.29%	97.31%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.11%	96.77%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 536617
• NPASS: NPC233772