3-Hydroxy-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-10-one

Details

• Internal ID: b3d0ea71-526c-46bc-8895-3641ebadbc10
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 3-hydroxy-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-10-one
• InChI: InChI=1S/C15H24O2/c1-9-5-6-15(17)13(2,3)11-7-10(9)14(15,4)8-12(11)16/h9-11,17H,5-8H2,1-4H3
• InChI Key: XLZVKKAUANEKGL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.6467	64.67%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7721	77.21%
OATP2B1 inhibitior	-	0.8489	84.89%
OATP1B1 inhibitior	+	0.9380	93.80%
OATP1B3 inhibitior	+	0.9811	98.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.7915	79.15%
P-glycoprotein inhibitior	-	0.9344	93.44%
P-glycoprotein substrate	-	0.8310	83.10%
CYP3A4 substrate	+	0.6193	61.93%
CYP2C9 substrate	-	0.8145	81.45%
CYP2D6 substrate	-	0.8081	80.81%
CYP3A4 inhibition	-	0.8637	86.37%
CYP2C9 inhibition	-	0.7599	75.99%
CYP2C19 inhibition	-	0.8480	84.80%
CYP2D6 inhibition	-	0.9682	96.82%
CYP1A2 inhibition	-	0.6719	67.19%
CYP2C8 inhibition	-	0.9442	94.42%
CYP inhibitory promiscuity	-	0.9671	96.71%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6536	65.36%
Eye corrosion	-	0.9782	97.82%
Eye irritation	+	0.5382	53.82%
Skin irritation	+	0.6696	66.96%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.8028	80.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.7413	74.13%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5964	59.64%
skin sensitisation	+	0.5716	57.16%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6544	65.44%
Acute Oral Toxicity (c)	III	0.8289	82.89%
Estrogen receptor binding	-	0.6022	60.22%
Androgen receptor binding	+	0.6749	67.49%
Thyroid receptor binding	-	0.7197	71.97%
Glucocorticoid receptor binding	-	0.6379	63.79%
Aromatase binding	-	0.7170	71.70%
PPAR gamma	-	0.8022	80.22%
Honey bee toxicity	-	0.8853	88.53%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9563	95.63%

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	98.11%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.63%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.13%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.34%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.34%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.22%	82.69%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.76%	95.27%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.59%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	84.74%	97.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.31%	91.11%
CHEMBL1871	P10275	Androgen Receptor	83.48%	96.43%
CHEMBL1937	Q92769	Histone deacetylase 2	81.77%	94.75%
CHEMBL299	P17252	Protein kinase C alpha	81.40%	98.03%
CHEMBL2581	P07339	Cathepsin D	80.94%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	80.02%	92.50%

Plants that contains it

• Valeriana jatamansi

Cross-Links

• PubChem: 72828787
• LOTUS: LTS0115881
• wikiData: Q105330592