7-Methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-3,11-diol

Details

• Internal ID: 96818be5-52f3-43ba-9c49-e046c7082cc6
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-3,11-diol
• InChI: InChI=1S/C16H26O4/c1-8-6-9(17)11-12-10(8)13(19-5)20-7-16(12,4)14(18)15(11,2)3/h8-9,11,13-14,17-18H,6-7H2,1-5H3
• InChI Key: SSZUWKMAQVAFIM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9790	97.90%
Caco-2	+	0.5942	59.42%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6754	67.54%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8909	89.09%
P-glycoprotein inhibitior	-	0.8610	86.10%
P-glycoprotein substrate	-	0.7505	75.05%
CYP3A4 substrate	+	0.6111	61.11%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7707	77.07%
CYP3A4 inhibition	-	0.8292	82.92%
CYP2C9 inhibition	-	0.7461	74.61%
CYP2C19 inhibition	-	0.7694	76.94%
CYP2D6 inhibition	-	0.9080	90.80%
CYP1A2 inhibition	-	0.6675	66.75%
CYP2C8 inhibition	-	0.5925	59.25%
CYP inhibitory promiscuity	-	0.7654	76.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.5212	52.12%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.5602	56.02%
Skin irritation	-	0.7278	72.78%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6530	65.30%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7557	75.57%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6017	60.17%
Acute Oral Toxicity (c)	III	0.4139	41.39%
Estrogen receptor binding	-	0.5306	53.06%
Androgen receptor binding	+	0.5770	57.70%
Thyroid receptor binding	+	0.6530	65.30%
Glucocorticoid receptor binding	-	0.6528	65.28%
Aromatase binding	-	0.5453	54.53%
PPAR gamma	-	0.4885	48.85%
Honey bee toxicity	-	0.5831	58.31%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8012	80.12%

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	96.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.70%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.79%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.74%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	87.98%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.74%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.67%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.52%	97.25%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.72%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.60%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.44%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162984107
• LOTUS: LTS0002488
• wikiData: Q104197624