8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

Details

• Internal ID: 42ede61f-d974-4f67-8049-c86f6b033cad
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
• SMILES (Canonical): CC12CCCC(C1CC(=O)C=C2)(C)O
• SMILES (Isomeric): CC12CCCC(C1CC(=O)C=C2)(C)O
• InChI: InChI=1S/C12H18O2/c1-11-5-3-6-12(2,14)10(11)8-9(13)4-7-11/h4,7,10,14H,3,5-6,8H2,1-2H3
• InChI Key: BTWZGMFHNDKCCE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.07
• 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	+	0.8788	87.88%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6531	65.31%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.8972	89.72%
OATP1B3 inhibitior	+	0.9752	97.52%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6901	69.01%
BSEP inhibitior	-	0.8993	89.93%
P-glycoprotein inhibitior	-	0.9600	96.00%
P-glycoprotein substrate	-	0.9218	92.18%
CYP3A4 substrate	+	0.5096	50.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8870	88.70%
CYP3A4 inhibition	-	0.8021	80.21%
CYP2C9 inhibition	-	0.8667	86.67%
CYP2C19 inhibition	-	0.7795	77.95%
CYP2D6 inhibition	-	0.9554	95.54%
CYP1A2 inhibition	-	0.6813	68.13%
CYP2C8 inhibition	-	0.9498	94.98%
CYP inhibitory promiscuity	-	0.9554	95.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5500	55.00%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.5844	58.44%
Skin irritation	+	0.5787	57.87%
Skin corrosion	-	0.9468	94.68%
Ames mutagenesis	-	0.7770	77.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7316	73.16%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5525	55.25%
skin sensitisation	+	0.6316	63.16%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7399	73.99%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6378	63.78%
Acute Oral Toxicity (c)	III	0.8686	86.86%
Estrogen receptor binding	-	0.8375	83.75%
Androgen receptor binding	-	0.6550	65.50%
Thyroid receptor binding	-	0.7495	74.95%
Glucocorticoid receptor binding	-	0.8017	80.17%
Aromatase binding	-	0.8082	80.82%
PPAR gamma	-	0.6710	67.10%
Honey bee toxicity	-	0.9686	96.86%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9527	95.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.48%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.62%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.91%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.34%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.90%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.84%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.25%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	82.48%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.32%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	82.17%	97.79%

Plants that contains it

• Teucrium heterophyllum

Cross-Links

• PubChem: 162879866
• LOTUS: LTS0109148
• wikiData: Q104945913