1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,8-diol

Details

• Internal ID: 0e3604d4-50c5-47f4-8793-bf1a826679db
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,8-diol
• SMILES (Canonical): CC1CC(C2C1CC3(CCC2(OC3(C)C)C)O)O
• SMILES (Isomeric): CC1CC(C2C1CC3(CCC2(OC3(C)C)C)O)O
• InChI: InChI=1S/C15H26O3/c1-9-7-11(16)12-10(9)8-15(17)6-5-14(12,4)18-13(15,2)3/h9-12,16-17H,5-8H2,1-4H3
• InChI Key: FZHQWUGUAXQAKQ-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: 1.60
• Atomic LogP (AlogP): 2.10
• 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	+	0.9751	97.51%
Caco-2	+	0.7835	78.35%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5216	52.16%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.9200	92.00%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9070	90.70%
P-glycoprotein inhibitior	-	0.9495	94.95%
P-glycoprotein substrate	-	0.7956	79.56%
CYP3A4 substrate	+	0.6258	62.58%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7242	72.42%
CYP3A4 inhibition	-	0.9397	93.97%
CYP2C9 inhibition	-	0.8115	81.15%
CYP2C19 inhibition	-	0.7898	78.98%
CYP2D6 inhibition	-	0.9582	95.82%
CYP1A2 inhibition	-	0.5922	59.22%
CYP2C8 inhibition	-	0.8282	82.82%
CYP inhibitory promiscuity	-	0.9709	97.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6531	65.31%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.5703	57.03%
Skin irritation	-	0.5592	55.92%
Skin corrosion	-	0.8938	89.38%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6769	67.69%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6151	61.51%
skin sensitisation	-	0.7423	74.23%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5979	59.79%
Acute Oral Toxicity (c)	III	0.4945	49.45%
Estrogen receptor binding	-	0.5387	53.87%
Androgen receptor binding	-	0.5637	56.37%
Thyroid receptor binding	+	0.6036	60.36%
Glucocorticoid receptor binding	-	0.5056	50.56%
Aromatase binding	-	0.5186	51.86%
PPAR gamma	-	0.7473	74.73%
Honey bee toxicity	-	0.7343	73.43%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7179	71.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.31%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.96%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.59%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.12%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.02%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.60%	85.14%
CHEMBL206	P03372	Estrogen receptor alpha	84.52%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.14%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.14%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	82.78%	91.49%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.64%	89.05%
CHEMBL2996	Q05655	Protein kinase C delta	80.38%	97.79%
CHEMBL259	P32245	Melanocortin receptor 4	80.28%	95.38%

Plants that contains it

• Daucus carota
• Torilis japonica

Cross-Links

• PubChem: 75229609
• LOTUS: LTS0275534
• wikiData: Q105004935