(4aS)-7-[(2R)-1,2-dihydroxypropan-2-yl]-4a-methyl-3,4,5,6-tetrahydronaphthalen-2-one

Details

• Internal ID: 6150e16c-c072-424d-a36e-be9df0fa71f3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4aS)-7-[(2R)-1,2-dihydroxypropan-2-yl]-4a-methyl-3,4,5,6-tetrahydronaphthalen-2-one
• SMILES (Canonical): CC12CCC(=CC1=CC(=O)CC2)C(C)(CO)O
• SMILES (Isomeric): C[C@@]12CCC(=CC1=CC(=O)CC2)[C@](C)(CO)O
• InChI: InChI=1S/C14H20O3/c1-13-5-3-10(14(2,17)9-15)7-11(13)8-12(16)4-6-13/h7-8,15,17H,3-6,9H2,1-2H3/t13-,14-/m0/s1
• InChI Key: WUMCGSKGGVLZRU-KBPBESRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.8138	81.38%
Blood Brain Barrier	+	0.5490	54.90%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8351	83.51%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.8666	86.66%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5019	50.19%
BSEP inhibitior	-	0.6276	62.76%
P-glycoprotein inhibitior	-	0.9330	93.30%
P-glycoprotein substrate	-	0.8872	88.72%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8875	88.75%
CYP3A4 inhibition	-	0.8166	81.66%
CYP2C9 inhibition	-	0.8178	81.78%
CYP2C19 inhibition	-	0.8341	83.41%
CYP2D6 inhibition	-	0.8989	89.89%
CYP1A2 inhibition	-	0.8490	84.90%
CYP2C8 inhibition	-	0.9155	91.55%
CYP inhibitory promiscuity	-	0.9170	91.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6651	66.51%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.5506	55.06%
Skin irritation	-	0.6636	66.36%
Skin corrosion	-	0.9653	96.53%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9070	90.70%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5326	53.26%
skin sensitisation	-	0.7683	76.83%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8091	80.91%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5749	57.49%
Acute Oral Toxicity (c)	III	0.6078	60.78%
Estrogen receptor binding	-	0.6100	61.00%
Androgen receptor binding	+	0.5550	55.50%
Thyroid receptor binding	-	0.5498	54.98%
Glucocorticoid receptor binding	+	0.6825	68.25%
Aromatase binding	-	0.6767	67.67%
PPAR gamma	+	0.5407	54.07%
Honey bee toxicity	-	0.9269	92.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9553	95.53%

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	97.11%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.72%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.46%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.67%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.82%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	83.88%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.37%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.02%	94.45%

Plants that contains it

• Alpinia oxyphylla

Cross-Links

• PubChem: 162876885
• LOTUS: LTS0010915
• wikiData: Q105313137