1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-2,5-diol

Details

• Internal ID: bd17efb6-9a5f-4681-85b7-8b558a5e691a
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-2,5-diol
• InChI: InChI=1S/C15H26O3/c1-12(2)10-5-6-14(4,18-12)15(17)8-7-13(3,16)11(15)9-10/h10-11,16-17H,5-9H2,1-4H3
• InChI Key: XNABOVWXFKMYBK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9475	94.75%
Caco-2	+	0.7626	76.26%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4736	47.36%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9439	94.39%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8520	85.20%
P-glycoprotein inhibitior	-	0.9406	94.06%
P-glycoprotein substrate	-	0.9013	90.13%
CYP3A4 substrate	+	0.5722	57.22%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.7365	73.65%
CYP3A4 inhibition	-	0.9230	92.30%
CYP2C9 inhibition	-	0.7845	78.45%
CYP2C19 inhibition	-	0.7977	79.77%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.6463	64.63%
CYP2C8 inhibition	-	0.7013	70.13%
CYP inhibitory promiscuity	-	0.9595	95.95%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6715	67.15%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.5649	56.49%
Skin corrosion	-	0.8874	88.74%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6005	60.05%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7071	70.71%
skin sensitisation	-	0.7585	75.85%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6210	62.10%
Acute Oral Toxicity (c)	III	0.5104	51.04%
Estrogen receptor binding	+	0.6636	66.36%
Androgen receptor binding	-	0.5487	54.87%
Thyroid receptor binding	-	0.5052	50.52%
Glucocorticoid receptor binding	-	0.4915	49.15%
Aromatase binding	+	0.5284	52.84%
PPAR gamma	-	0.6908	69.08%
Honey bee toxicity	-	0.8169	81.69%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.6766	67.66%

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	97.36%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.90%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.75%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.54%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.46%	82.69%
CHEMBL238	Q01959	Dopamine transporter	86.31%	95.88%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.13%	92.94%
CHEMBL206	P03372	Estrogen receptor alpha	84.94%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.54%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.47%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	83.76%	90.17%
CHEMBL259	P32245	Melanocortin receptor 4	81.42%	95.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.89%	91.03%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 162863975
• LOTUS: LTS0008932
• wikiData: Q105331533