2,2,6,8-Tetramethyltricyclo[5.3.1.01,6]undec-8-ene

Details

• Internal ID: 60493ef1-8dfe-4e1f-80f3-1b5cd2e07934
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: 2,2,6,8-tetramethyltricyclo[5.3.1.01,6]undec-8-ene
• SMILES (Canonical): CC1=CCC23CC1C2(CCCC3(C)C)C
• SMILES (Isomeric): CC1=CCC23CC1C2(CCCC3(C)C)C
• InChI: InChI=1S/C15H24/c1-11-6-9-15-10-12(11)14(15,4)8-5-7-13(15,2)3/h6,12H,5,7-10H2,1-4H3
• InChI Key: XRDHEPAYTVHOPC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 0
• 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	+	0.9934	99.34%
Caco-2	+	0.8701	87.01%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.6542	65.42%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.9110	91.10%
OATP1B3 inhibitior	+	0.9246	92.46%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8186	81.86%
P-glycoprotein inhibitior	-	0.9637	96.37%
P-glycoprotein substrate	-	0.9041	90.41%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.7431	74.31%
CYP3A4 inhibition	-	0.8317	83.17%
CYP2C9 inhibition	-	0.6794	67.94%
CYP2C19 inhibition	-	0.5547	55.47%
CYP2D6 inhibition	-	0.9197	91.97%
CYP1A2 inhibition	-	0.8244	82.44%
CYP2C8 inhibition	-	0.9214	92.14%
CYP inhibitory promiscuity	-	0.6319	63.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.4516	45.16%
Eye corrosion	-	0.9381	93.81%
Eye irritation	+	0.8337	83.37%
Skin irritation	-	0.5625	56.25%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4125	41.25%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6231	62.31%
skin sensitisation	+	0.8181	81.81%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8438	84.38%
Acute Oral Toxicity (c)	III	0.7760	77.60%
Estrogen receptor binding	-	0.8303	83.03%
Androgen receptor binding	-	0.4852	48.52%
Thyroid receptor binding	-	0.7878	78.78%
Glucocorticoid receptor binding	-	0.8744	87.44%
Aromatase binding	-	0.7431	74.31%
PPAR gamma	-	0.7995	79.95%
Honey bee toxicity	-	0.9286	92.86%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.09%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.37%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.77%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.45%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.82%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.82%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.03%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.94%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.48%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.02%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.00%	90.00%

Plants that contains it

• Cupressus macrocarpa

Cross-Links

• PubChem: 12721290
• LOTUS: LTS0040965
• wikiData: Q105340399