3,8,8-Trimethyl-2-oxatricyclo[4.1.1.01,3]octane

Details

• Internal ID: 5f24d890-eb52-41b5-83a6-17a1923c91b0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 3,7,7-trimethyl-2-oxatricyclo[4.1.1.01,3]octane
• SMILES (Canonical): CC1(C2CCC3(C1(C2)O3)C)C
• SMILES (Isomeric): CC1(C2CCC3(C1(C2)O3)C)C
• InChI: InChI=1S/C10H16O/c1-8(2)7-4-5-9(3)10(8,6-7)11-9/h7H,4-6H2,1-3H3
• InChI Key: HBHHPIRVIMLDJH-UHFFFAOYSA-N
• Popularity: 51 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.23 g/mol
• Exact Mass: 152.120115130 g/mol
• Topological Polar Surface Area (TPSA): 12.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• SCHEMBL260526
• DTXSID601243463
• 3,8,8-Trimethyl-2-oxatricyclo[4.1.1.01,3]octane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	+	0.8677	86.77%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4749	47.49%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9617	96.17%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9600	96.00%
P-glycoprotein inhibitior	-	0.9783	97.83%
P-glycoprotein substrate	-	0.9595	95.95%
CYP3A4 substrate	-	0.5137	51.37%
CYP2C9 substrate	-	0.6370	63.70%
CYP2D6 substrate	-	0.7389	73.89%
CYP3A4 inhibition	-	0.9313	93.13%
CYP2C9 inhibition	+	0.5343	53.43%
CYP2C19 inhibition	+	0.5570	55.70%
CYP2D6 inhibition	-	0.9307	93.07%
CYP1A2 inhibition	-	0.5526	55.26%
CYP2C8 inhibition	-	0.8817	88.17%
CYP inhibitory promiscuity	-	0.9213	92.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5992	59.92%
Eye corrosion	-	0.8678	86.78%
Eye irritation	+	0.8085	80.85%
Skin irritation	-	0.5387	53.87%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7450	74.50%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6092	60.92%
skin sensitisation	+	0.5156	51.56%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5982	59.82%
Acute Oral Toxicity (c)	III	0.6827	68.27%
Estrogen receptor binding	-	0.7407	74.07%
Androgen receptor binding	-	0.5911	59.11%
Thyroid receptor binding	-	0.8531	85.31%
Glucocorticoid receptor binding	-	0.8393	83.93%
Aromatase binding	-	0.8394	83.94%
PPAR gamma	-	0.8092	80.92%
Honey bee toxicity	-	0.9281	92.81%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8900	89.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.49%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.63%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.57%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.72%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	88.87%	95.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.20%	97.14%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.64%	93.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.08%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.89%	91.11%
CHEMBL2820	P03951	Coagulation factor XI	80.14%	95.29%

Plants that contains it

• Angelica gigas

Cross-Links

• PubChem: 87085732
• LOTUS: LTS0050957
• wikiData: Q105025295