(5S)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undecane

Details

• Internal ID: 62f020b9-718c-45a7-aa24-6bda8ad44cc5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (5S)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undecane
• InChI: InChI=1S/C15H26/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10-13H,5-9H2,1-4H3/t10?,11?,12?,13-,15?/m0/s1
• InChI Key: MVZZUMCHPFHUOS-MFORYBBRSA-N
• Popularity: 0 references 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: 5.70
• Atomic LogP (AlogP): 4.49
• 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	+	0.9929	99.29%
Caco-2	+	0.8427	84.27%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.8472	84.72%
OATP2B1 inhibitior	-	0.8447	84.47%
OATP1B1 inhibitior	+	0.9439	94.39%
OATP1B3 inhibitior	+	0.9676	96.76%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9478	94.78%
P-glycoprotein inhibitior	-	0.9286	92.86%
P-glycoprotein substrate	-	0.8419	84.19%
CYP3A4 substrate	+	0.5682	56.82%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7359	73.59%
CYP3A4 inhibition	-	0.9408	94.08%
CYP2C9 inhibition	-	0.8689	86.89%
CYP2C19 inhibition	-	0.9002	90.02%
CYP2D6 inhibition	-	0.9529	95.29%
CYP1A2 inhibition	-	0.8634	86.34%
CYP2C8 inhibition	-	0.7913	79.13%
CYP inhibitory promiscuity	-	0.9177	91.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5521	55.21%
Eye corrosion	-	0.7226	72.26%
Eye irritation	+	0.9324	93.24%
Skin irritation	+	0.5608	56.08%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5781	57.81%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5696	56.96%
skin sensitisation	+	0.8082	80.82%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7411	74.11%
Acute Oral Toxicity (c)	IV	0.5658	56.58%
Estrogen receptor binding	-	0.6806	68.06%
Androgen receptor binding	-	0.5092	50.92%
Thyroid receptor binding	-	0.7633	76.33%
Glucocorticoid receptor binding	-	0.8640	86.40%
Aromatase binding	-	0.6959	69.59%
PPAR gamma	-	0.7999	79.99%
Honey bee toxicity	-	0.7570	75.70%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.9906	99.06%

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	95.73%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL238	Q01959	Dopamine transporter	91.80%	95.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.61%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.29%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	87.53%	98.10%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	87.08%	95.27%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.75%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.08%	89.05%
CHEMBL259	P32245	Melanocortin receptor 4	84.83%	95.38%
CHEMBL2996	Q05655	Protein kinase C delta	84.47%	97.79%
CHEMBL233	P35372	Mu opioid receptor	82.22%	97.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.95%	96.38%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.12%	98.99%
CHEMBL1902	P62942	FK506-binding protein 1A	80.07%	97.05%

Plants that contains it

• Bupleurum scorzonerifolium

Cross-Links

• PubChem: 5320421
• NPASS: NPC64510