3,3,7,11-Tetramethyl-2-oxatricyclo[5.4.1.04,12]dodecane

Details

• Internal ID: f70acdcc-0c36-4b12-99ae-8b2556525ac8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 3,3,7,11-tetramethyl-2-oxatricyclo[5.4.1.04,12]dodecane
• SMILES (Canonical): CC1CCCC2(CCC3C2C1OC3(C)C)C
• SMILES (Isomeric): CC1CCCC2(CCC3C2C1OC3(C)C)C
• InChI: InChI=1S/C15H26O/c1-10-6-5-8-15(4)9-7-11-12(15)13(10)16-14(11,2)3/h10-13H,5-9H2,1-4H3
• InChI Key: GAZOZLXFXCZLCJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.8257	82.57%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6309	63.09%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9220	92.20%
OATP1B3 inhibitior	+	0.9630	96.30%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9633	96.33%
P-glycoprotein inhibitior	-	0.9001	90.01%
P-glycoprotein substrate	-	0.9287	92.87%
CYP3A4 substrate	+	0.6081	60.81%
CYP2C9 substrate	-	0.8017	80.17%
CYP2D6 substrate	-	0.7026	70.26%
CYP3A4 inhibition	-	0.9760	97.60%
CYP2C9 inhibition	-	0.7386	73.86%
CYP2C19 inhibition	-	0.6281	62.81%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.6473	64.73%
CYP2C8 inhibition	-	0.6710	67.10%
CYP inhibitory promiscuity	-	0.9010	90.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5756	57.56%
Eye corrosion	-	0.7811	78.11%
Eye irritation	+	0.7801	78.01%
Skin irritation	-	0.6141	61.41%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5763	57.63%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.5870	58.70%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5172	51.72%
Acute Oral Toxicity (c)	III	0.7194	71.94%
Estrogen receptor binding	-	0.5435	54.35%
Androgen receptor binding	+	0.5890	58.90%
Thyroid receptor binding	-	0.5420	54.20%
Glucocorticoid receptor binding	-	0.6672	66.72%
Aromatase binding	-	0.5951	59.51%
PPAR gamma	-	0.7698	76.98%
Honey bee toxicity	-	0.7960	79.60%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8670	86.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.17%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.49%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	88.73%	95.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.04%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.78%	96.61%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.35%	99.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.42%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.49%	95.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.71%	96.38%
CHEMBL237	P41145	Kappa opioid receptor	81.80%	98.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.76%	91.11%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.26%	99.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.19%	93.56%
CHEMBL3920	Q04759	Protein kinase C theta	80.04%	97.69%

Plants that contains it

• Saccobasis polita

Cross-Links

• PubChem: 73880698
• LOTUS: LTS0243591
• wikiData: Q105005728