2-Hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one

Details

• Internal ID: 1e60c71d-5dc2-4b32-aebc-ca61359a34ad
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: 2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one
• InChI: InChI=1S/C14H24O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(4,16)11(13)15/h10,16H,5-9H2,1-4H3
• InChI Key: KXQDMRUVBISRKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 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	+	1.0000	100.00%
Caco-2	+	0.8713	87.13%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7762	77.62%
OATP2B1 inhibitior	-	0.8390	83.90%
OATP1B1 inhibitior	+	0.9459	94.59%
OATP1B3 inhibitior	+	0.9786	97.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.8808	88.08%
P-glycoprotein inhibitior	-	0.9525	95.25%
P-glycoprotein substrate	-	0.9783	97.83%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.5764	57.64%
CYP2D6 substrate	-	0.7607	76.07%
CYP3A4 inhibition	-	0.8540	85.40%
CYP2C9 inhibition	-	0.7841	78.41%
CYP2C19 inhibition	-	0.7647	76.47%
CYP2D6 inhibition	-	0.9651	96.51%
CYP1A2 inhibition	-	0.6004	60.04%
CYP2C8 inhibition	-	0.9448	94.48%
CYP inhibitory promiscuity	-	0.9704	97.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6574	65.74%
Eye corrosion	-	0.9799	97.99%
Eye irritation	+	0.7116	71.16%
Skin irritation	+	0.6652	66.52%
Skin corrosion	-	0.9262	92.62%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7380	73.80%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5449	54.49%
skin sensitisation	+	0.5407	54.07%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5744	57.44%
Acute Oral Toxicity (c)	III	0.8395	83.95%
Estrogen receptor binding	-	0.7273	72.73%
Androgen receptor binding	-	0.5842	58.42%
Thyroid receptor binding	-	0.6128	61.28%
Glucocorticoid receptor binding	-	0.6529	65.29%
Aromatase binding	-	0.7128	71.28%
PPAR gamma	-	0.7228	72.28%
Honey bee toxicity	-	0.9432	94.32%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9406	94.06%

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	93.76%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	90.75%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	90.30%	94.75%
CHEMBL2581	P07339	Cathepsin D	87.47%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.66%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.93%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.89%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.29%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.53%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.32%	93.03%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 163038014
• LOTUS: LTS0066741
• wikiData: Q105147464