(1S,6R,9R)-6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undecane

Details

• Internal ID: 3fbcfef0-f6a9-48f5-9544-57259ae9c170
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,6R,9R)-6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undecane
• SMILES (Canonical): CC1CCCC(=C)C2CC(C2CC1)(C)C
• SMILES (Isomeric): C[C@@H]1CCCC(=C)[C@H]2CC([C@@H]2CC1)(C)C
• InChI: InChI=1S/C15H26/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11,13-14H,2,5-10H2,1,3-4H3/t11-,13-,14-/m1/s1
• InChI Key: FEPFBYIDQQERDD-MRVWCRGKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆
• Molecular Weight: 206.37 g/mol
• Exact Mass: 206.203450829 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.81
• 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	+	0.9881	98.81%
Caco-2	+	0.8837	88.37%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.6916	69.16%
OATP2B1 inhibitior	-	0.8423	84.23%
OATP1B1 inhibitior	+	0.7513	75.13%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8695	86.95%
P-glycoprotein inhibitior	-	0.8817	88.17%
P-glycoprotein substrate	-	0.9255	92.55%
CYP3A4 substrate	+	0.5397	53.97%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.7441	74.41%
CYP3A4 inhibition	-	0.8665	86.65%
CYP2C9 inhibition	-	0.6249	62.49%
CYP2C19 inhibition	-	0.5957	59.57%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.6695	66.95%
CYP2C8 inhibition	-	0.8402	84.02%
CYP inhibitory promiscuity	-	0.8433	84.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Warning	0.4768	47.68%
Eye corrosion	-	0.8380	83.80%
Eye irritation	+	0.9242	92.42%
Skin irritation	+	0.6323	63.23%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5782	57.82%
skin sensitisation	+	0.8238	82.38%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5457	54.57%
Acute Oral Toxicity (c)	III	0.8200	82.00%
Estrogen receptor binding	-	0.8338	83.38%
Androgen receptor binding	-	0.7251	72.51%
Thyroid receptor binding	-	0.7438	74.38%
Glucocorticoid receptor binding	-	0.6100	61.00%
Aromatase binding	-	0.6777	67.77%
PPAR gamma	-	0.8808	88.08%
Honey bee toxicity	-	0.8798	87.98%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9973	99.73%

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	97.08%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.85%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.08%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.61%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.02%	95.93%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.46%	99.18%
CHEMBL237	P41145	Kappa opioid receptor	83.14%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.83%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.44%	94.78%
CHEMBL259	P32245	Melanocortin receptor 4	80.68%	95.38%

Plants that contains it

• Daucus carota

Cross-Links

• PubChem: 162940691
• LOTUS: LTS0199468
• wikiData: Q104994108