[(1S,7R,8S,9R)-9-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-en-2-yl]methanol

Details

• Internal ID: 19d5b734-f608-4ca9-9969-259cb5f0ac20
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: [(1S,7R,8S,9R)-9-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-en-2-yl]methanol
• SMILES (Canonical): CC1C2CC(CC2=C(C3CC1(OC3)OC)CO)(C)C
• SMILES (Isomeric): C[C@H]1[C@H]2CC(CC2=C([C@@H]3C[C@]1(OC3)OC)CO)(C)C
• InChI: InChI=1S/C16H26O3/c1-10-12-6-15(2,3)7-13(12)14(8-17)11-5-16(10,18-4)19-9-11/h10-12,17H,5-9H2,1-4H3/t10-,11+,12+,16+/m0/s1
• InChI Key: QFXZTMBMDJGLJW-XSUJLISDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9704	97.04%
Caco-2	+	0.8616	86.16%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6052	60.52%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.8957	89.57%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.8412	84.12%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8628	86.28%
P-glycoprotein inhibitior	-	0.8639	86.39%
P-glycoprotein substrate	-	0.6539	65.39%
CYP3A4 substrate	+	0.5836	58.36%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.8018	80.18%
CYP3A4 inhibition	-	0.6792	67.92%
CYP2C9 inhibition	-	0.7566	75.66%
CYP2C19 inhibition	-	0.7228	72.28%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.7040	70.40%
CYP2C8 inhibition	-	0.7246	72.46%
CYP inhibitory promiscuity	-	0.7917	79.17%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8924	89.24%
Carcinogenicity (trinary)	Non-required	0.5556	55.56%
Eye corrosion	-	0.9781	97.81%
Eye irritation	-	0.5847	58.47%
Skin irritation	-	0.7125	71.25%
Skin corrosion	-	0.9415	94.15%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4101	41.01%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6925	69.25%
skin sensitisation	-	0.7411	74.11%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5659	56.59%
Acute Oral Toxicity (c)	III	0.5706	57.06%
Estrogen receptor binding	+	0.5528	55.28%
Androgen receptor binding	+	0.5703	57.03%
Thyroid receptor binding	-	0.5575	55.75%
Glucocorticoid receptor binding	-	0.5819	58.19%
Aromatase binding	-	0.6433	64.33%
PPAR gamma	-	0.6712	67.12%
Honey bee toxicity	-	0.8081	80.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9267	92.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.91%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.16%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	90.48%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.13%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.43%	86.92%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.23%	97.14%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.83%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.53%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.44%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.85%	92.94%
CHEMBL259	P32245	Melanocortin receptor 4	80.82%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162991166
• LOTUS: LTS0216830
• wikiData: Q105219842