1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,8,12-triol

Details

• Internal ID: 8d60b654-bf86-4798-9129-d0dab070a43c
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,8,12-triol
• InChI: InChI=1S/C15H26O4/c1-8-5-10(16)12-9(8)6-15(18)11(17)7-14(12,4)19-13(15,2)3/h8-12,16-18H,5-7H2,1-4H3
• InChI Key: IHSGXDAKFOFQCW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9292	92.92%
Caco-2	-	0.5527	55.27%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4708	47.08%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9339	93.39%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9112	91.12%
P-glycoprotein inhibitior	-	0.9480	94.80%
P-glycoprotein substrate	-	0.7641	76.41%
CYP3A4 substrate	+	0.6038	60.38%
CYP2C9 substrate	-	0.7914	79.14%
CYP2D6 substrate	-	0.7679	76.79%
CYP3A4 inhibition	-	0.8986	89.86%
CYP2C9 inhibition	-	0.8833	88.33%
CYP2C19 inhibition	-	0.8014	80.14%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.7032	70.32%
CYP2C8 inhibition	-	0.8188	81.88%
CYP inhibitory promiscuity	-	0.9856	98.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6467	64.67%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.7197	71.97%
Skin irritation	-	0.6153	61.53%
Skin corrosion	-	0.8991	89.91%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7049	70.49%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5202	52.02%
skin sensitisation	-	0.7898	78.98%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6794	67.94%
Acute Oral Toxicity (c)	III	0.4183	41.83%
Estrogen receptor binding	+	0.5268	52.68%
Androgen receptor binding	+	0.5522	55.22%
Thyroid receptor binding	+	0.6516	65.16%
Glucocorticoid receptor binding	+	0.5848	58.48%
Aromatase binding	-	0.5087	50.87%
PPAR gamma	-	0.6898	68.98%
Honey bee toxicity	-	0.7580	75.80%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8464	84.64%

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	94.77%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.09%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.96%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.61%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.46%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.74%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	85.62%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	83.95%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.04%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.57%	89.05%

Plants that contains it

• Torilis japonica

Cross-Links

• PubChem: 85272962
• LOTUS: LTS0133348
• wikiData: Q105113238