Nocapyrone T

Details

• Internal ID: 353da597-1027-4034-bfac-b7740ecda70e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 6-acetyl-3-ethylpyran-2-one
• InChI: InChI=1S/C9H10O3/c1-3-7-4-5-8(6(2)10)12-9(7)11/h4-5H,3H2,1-2H3
• InChI Key: MDQJEGVIVSDNHX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₃
• Molecular Weight: 166.17 g/mol
• Exact Mass: 166.062994177 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9792	97.92%
Caco-2	+	0.9009	90.09%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8601	86.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9448	94.48%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9223	92.23%
P-glycoprotein inhibitior	-	0.9606	96.06%
P-glycoprotein substrate	-	0.9382	93.82%
CYP3A4 substrate	-	0.6865	68.65%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.8559	85.59%
CYP3A4 inhibition	-	0.9410	94.10%
CYP2C9 inhibition	-	0.7331	73.31%
CYP2C19 inhibition	-	0.7255	72.55%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.5664	56.64%
CYP2C8 inhibition	-	0.9510	95.10%
CYP inhibitory promiscuity	-	0.8258	82.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6515	65.15%
Eye corrosion	-	0.7085	70.85%
Eye irritation	+	0.9233	92.33%
Skin irritation	+	0.6023	60.23%
Skin corrosion	-	0.7273	72.73%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7607	76.07%
Micronuclear	-	0.5082	50.82%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.5969	59.69%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7909	79.09%
Acute Oral Toxicity (c)	III	0.8304	83.04%
Estrogen receptor binding	-	0.9533	95.33%
Androgen receptor binding	-	0.7421	74.21%
Thyroid receptor binding	-	0.8806	88.06%
Glucocorticoid receptor binding	-	0.8648	86.48%
Aromatase binding	-	0.6472	64.72%
PPAR gamma	-	0.8893	88.93%
Honey bee toxicity	-	0.9424	94.24%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.8570	85.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.81%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.64%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.06%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.58%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.84%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.23%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.64%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682596
• LOTUS: LTS0100898
• wikiData: Q105161908