(1R,5S,8R,11S)-4,7,7,11-tetramethyltricyclo[6.3.0.01,5]undec-3-ene

Details

• Internal ID: fc834fc4-fbc4-4b51-bf7d-58f0342a32fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: (1R,5S,8R,11S)-4,7,7,11-tetramethyltricyclo[6.3.0.01,5]undec-3-ene
• SMILES (Canonical): CC1CCC2C13CC=C(C3CC2(C)C)C
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@@]13CC=C([C@@H]3CC2(C)C)C
• InChI: InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-13(15)14(3,4)9-12(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m0/s1
• InChI Key: LWRQYYJLZXHPGU-XPCVCDNBSA-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: 4.60
• Atomic LogP (AlogP): 4.42
• 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	+	0.9919	99.19%
Caco-2	+	0.7224	72.24%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6698	66.98%
OATP2B1 inhibitior	-	0.8422	84.22%
OATP1B1 inhibitior	+	0.9479	94.79%
OATP1B3 inhibitior	+	0.9601	96.01%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9457	94.57%
P-glycoprotein inhibitior	-	0.9243	92.43%
P-glycoprotein substrate	-	0.8225	82.25%
CYP3A4 substrate	-	0.5195	51.95%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.7431	74.31%
CYP3A4 inhibition	-	0.9096	90.96%
CYP2C9 inhibition	-	0.7758	77.58%
CYP2C19 inhibition	-	0.7314	73.14%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	-	0.7805	78.05%
CYP2C8 inhibition	-	0.8634	86.34%
CYP inhibitory promiscuity	-	0.7698	76.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Warning	0.4685	46.85%
Eye corrosion	-	0.8687	86.87%
Eye irritation	+	0.7774	77.74%
Skin irritation	+	0.6382	63.82%
Skin corrosion	-	0.9746	97.46%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6636	66.36%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.8923	89.23%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7327	73.27%
Acute Oral Toxicity (c)	III	0.7276	72.76%
Estrogen receptor binding	-	0.8053	80.53%
Androgen receptor binding	-	0.6354	63.54%
Thyroid receptor binding	-	0.7402	74.02%
Glucocorticoid receptor binding	-	0.9145	91.45%
Aromatase binding	-	0.8212	82.12%
PPAR gamma	-	0.7386	73.86%
Honey bee toxicity	-	0.8930	89.30%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9947	99.47%

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	92.62%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.26%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.47%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.13%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.77%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.52%	90.24%
CHEMBL2996	Q05655	Protein kinase C delta	83.21%	97.79%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.03%	86.00%
CHEMBL1871	P10275	Androgen Receptor	82.00%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.98%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.86%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	81.26%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.72%	85.30%

Plants that contains it

• Lordhowea insularis

Cross-Links

• PubChem: 162957881
• LOTUS: LTS0117905
• wikiData: Q105158540