5,6-dihydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

Details

• Internal ID: 62e05078-27b0-45da-a19d-dfd916d748d8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 5,6-dihydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
• SMILES (Canonical): CC12CCC(C(C1CCC(=O)C2)(C)O)O
• SMILES (Isomeric): CC12CCC(C(C1CCC(=O)C2)(C)O)O
• InChI: InChI=1S/C12H20O3/c1-11-6-5-10(14)12(2,15)9(11)4-3-8(13)7-11/h9-10,14-15H,3-7H2,1-2H3
• InChI Key: IXEFTKFHVFNPAE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.7327	73.27%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8281	82.81%
OATP2B1 inhibitior	-	0.8464	84.64%
OATP1B1 inhibitior	+	0.9560	95.60%
OATP1B3 inhibitior	+	0.9826	98.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7787	77.87%
P-glycoprotein inhibitior	-	0.9665	96.65%
P-glycoprotein substrate	-	0.9348	93.48%
CYP3A4 substrate	+	0.5632	56.32%
CYP2C9 substrate	+	0.5020	50.20%
CYP2D6 substrate	-	0.8007	80.07%
CYP3A4 inhibition	-	0.8084	80.84%
CYP2C9 inhibition	-	0.9035	90.35%
CYP2C19 inhibition	-	0.9120	91.20%
CYP2D6 inhibition	-	0.9633	96.33%
CYP1A2 inhibition	-	0.7648	76.48%
CYP2C8 inhibition	-	0.9475	94.75%
CYP inhibitory promiscuity	-	0.9818	98.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6061	60.61%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.5789	57.89%
Skin irritation	+	0.5869	58.69%
Skin corrosion	-	0.8903	89.03%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6846	68.46%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6124	61.24%
skin sensitisation	-	0.6625	66.25%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8419	84.19%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6269	62.69%
Acute Oral Toxicity (c)	III	0.6711	67.11%
Estrogen receptor binding	-	0.8155	81.55%
Androgen receptor binding	-	0.7587	75.87%
Thyroid receptor binding	-	0.7537	75.37%
Glucocorticoid receptor binding	-	0.7758	77.58%
Aromatase binding	-	0.7395	73.95%
PPAR gamma	-	0.8490	84.90%
Honey bee toxicity	-	0.9234	92.34%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9542	95.42%

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	90.43%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.11%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.26%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.16%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	88.01%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.99%	97.09%
CHEMBL1871	P10275	Androgen Receptor	85.93%	96.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.86%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.75%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.16%	95.89%

Plants that contains it

• Pluchea arguta

Cross-Links

• PubChem: 14412480
• LOTUS: LTS0271149
• wikiData: Q105122091