(1S,2S,3S,5S,8S,9R)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undecan-2-ol

Details

• Internal ID: 6704ac09-b52e-41a9-ac98-54b81e3e4bfa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: (1S,2S,3S,5S,8S,9R)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undecan-2-ol
• InChI: InChI=1S/C15H26O/c1-10-5-8-15-12(10)6-7-13(15,3)9-11(2)14(15,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,13+,14+,15+/m1/s1
• InChI Key: PEXFPFKCJPWRDJ-XZBVAUNFSA-N
• Popularity: 3 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): 20.20 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• 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	+	0.7802	78.02%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6470	64.70%
OATP2B1 inhibitior	-	0.8422	84.22%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9125	91.25%
P-glycoprotein inhibitior	-	0.9404	94.04%
P-glycoprotein substrate	-	0.8945	89.45%
CYP3A4 substrate	+	0.5806	58.06%
CYP2C9 substrate	+	0.6198	61.98%
CYP2D6 substrate	-	0.7380	73.80%
CYP3A4 inhibition	-	0.8790	87.90%
CYP2C9 inhibition	-	0.7087	70.87%
CYP2C19 inhibition	-	0.8743	87.43%
CYP2D6 inhibition	-	0.9606	96.06%
CYP1A2 inhibition	+	0.5779	57.79%
CYP2C8 inhibition	-	0.9174	91.74%
CYP inhibitory promiscuity	-	0.9413	94.13%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5876	58.76%
Eye corrosion	-	0.8621	86.21%
Eye irritation	+	0.6515	65.15%
Skin irritation	+	0.6857	68.57%
Skin corrosion	-	0.8345	83.45%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5572	55.72%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5028	50.28%
skin sensitisation	+	0.6354	63.54%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8265	82.65%
Acute Oral Toxicity (c)	III	0.7427	74.27%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.6852	68.52%
Thyroid receptor binding	-	0.6558	65.58%
Glucocorticoid receptor binding	-	0.7461	74.61%
Aromatase binding	-	0.5333	53.33%
PPAR gamma	-	0.7898	78.98%
Honey bee toxicity	-	0.8326	83.26%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9351	93.51%

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	97.48%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.65%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	94.08%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.71%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.86%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.23%	91.11%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	88.61%	95.42%
CHEMBL226	P30542	Adenosine A1 receptor	87.22%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.07%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.82%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.29%	89.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.00%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.28%	91.03%
CHEMBL2996	Q05655	Protein kinase C delta	81.63%	97.79%

Plants that contains it

• Canavalia gladiata

Cross-Links

• PubChem: 21638192
• NPASS: NPC60080
• LOTUS: LTS0027690
• wikiData: Q105207480