8-Hydroxy-1,2,6,8-tetramethyltricyclo[5.3.1.02,6]undecan-9-one

Details

• Internal ID: 9736ddbd-7ade-458c-9cff-4e138a05ff09
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: 8-hydroxy-1,2,6,8-tetramethyltricyclo[5.3.1.02,6]undecan-9-one
• InChI: InChI=1S/C15H24O2/c1-12-8-10(15(4,17)11(16)9-12)13(2)6-5-7-14(12,13)3/h10,17H,5-9H2,1-4H3
• InChI Key: SGIUMVADVLGEMU-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: 3.10
• Atomic LogP (AlogP): 2.93
• 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	+	0.9951	99.51%
Caco-2	+	0.8321	83.21%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6783	67.83%
OATP2B1 inhibitior	-	0.8431	84.31%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.9684	96.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.8357	83.57%
P-glycoprotein inhibitior	-	0.9124	91.24%
P-glycoprotein substrate	-	0.9338	93.38%
CYP3A4 substrate	+	0.5176	51.76%
CYP2C9 substrate	-	0.8272	82.72%
CYP2D6 substrate	-	0.8035	80.35%
CYP3A4 inhibition	-	0.8275	82.75%
CYP2C9 inhibition	-	0.7571	75.71%
CYP2C19 inhibition	-	0.8173	81.73%
CYP2D6 inhibition	-	0.9634	96.34%
CYP1A2 inhibition	+	0.6428	64.28%
CYP2C8 inhibition	-	0.9621	96.21%
CYP inhibitory promiscuity	-	0.9736	97.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5930	59.30%
Eye corrosion	-	0.9706	97.06%
Eye irritation	+	0.6695	66.95%
Skin irritation	+	0.7187	71.87%
Skin corrosion	-	0.8979	89.79%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5452	54.52%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.5454	54.54%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6259	62.59%
Acute Oral Toxicity (c)	III	0.7266	72.66%
Estrogen receptor binding	-	0.6408	64.08%
Androgen receptor binding	+	0.5947	59.47%
Thyroid receptor binding	-	0.7419	74.19%
Glucocorticoid receptor binding	-	0.7966	79.66%
Aromatase binding	+	0.6810	68.10%
PPAR gamma	-	0.7490	74.90%
Honey bee toxicity	-	0.9172	91.72%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9081	90.81%

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	91.47%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.09%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	89.68%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.22%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.75%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.63%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.37%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.89%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.11%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.00%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.07%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.50%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.12%	93.03%

Plants that contains it

• Reboulia hemisphaerica

Cross-Links

• PubChem: 162966655
• LOTUS: LTS0157384
• wikiData: Q105252358