(5-Hydroxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) acetate

Details

• Internal ID: 591bcfd0-ed38-4e51-a951-166d53606355
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (5-hydroxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) acetate
• InChI: InChI=1S/C14H20O4/c1-8-4-5-11(16)10-6-12(17)13(18-9(2)15)7-14(8,10)3/h6,8,11,13,16H,4-5,7H2,1-3H3
• InChI Key: VALKJGMEKDUNBP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.6891	68.91%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8800	88.00%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9173	91.73%
OATP1B3 inhibitior	+	0.7921	79.21%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5592	55.92%
BSEP inhibitior	-	0.8391	83.91%
P-glycoprotein inhibitior	-	0.9414	94.14%
P-glycoprotein substrate	-	0.8507	85.07%
CYP3A4 substrate	+	0.5877	58.77%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.9017	90.17%
CYP3A4 inhibition	-	0.8031	80.31%
CYP2C9 inhibition	-	0.9097	90.97%
CYP2C19 inhibition	-	0.8324	83.24%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.8075	80.75%
CYP2C8 inhibition	-	0.8750	87.50%
CYP inhibitory promiscuity	-	0.9667	96.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9843	98.43%
Carcinogenicity (trinary)	Non-required	0.6537	65.37%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.9470	94.70%
Skin irritation	+	0.7119	71.19%
Skin corrosion	-	0.9542	95.42%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6628	66.28%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5108	51.08%
skin sensitisation	-	0.7528	75.28%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4726	47.26%
Acute Oral Toxicity (c)	IV	0.5467	54.67%
Estrogen receptor binding	-	0.5213	52.13%
Androgen receptor binding	-	0.6158	61.58%
Thyroid receptor binding	-	0.6434	64.34%
Glucocorticoid receptor binding	-	0.5126	51.26%
Aromatase binding	-	0.7690	76.90%
PPAR gamma	-	0.6651	66.51%
Honey bee toxicity	-	0.8813	88.13%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6050	60.50%
Fish aquatic toxicity	+	0.9955	99.55%

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	97.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.68%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.09%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	87.02%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.41%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.41%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.63%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.39%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.10%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.98%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.85%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.80%	97.09%

Plants that contains it

• Ligularia sagitta

Cross-Links

• PubChem: 162934283
• LOTUS: LTS0227325
• wikiData: Q105282841