Nocapyrone P

Details

• Internal ID: 57c34ba2-be66-4a66-a0cb-415b46434424
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one
• InChI: InChI=1S/C15H22O4/c1-9(2)7-6-8-12(16)14-10(3)13(17)11(4)15(18-5)19-14/h9H,6-8H2,1-5H3
• InChI Key: YZGDHGODNYXGIN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9490	94.90%
Caco-2	+	0.8426	84.26%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8183	81.83%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9150	91.50%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6287	62.87%
P-glycoprotein inhibitior	-	0.7206	72.06%
P-glycoprotein substrate	-	0.7676	76.76%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5799	57.99%
CYP2D6 substrate	-	0.8068	80.68%
CYP3A4 inhibition	-	0.8825	88.25%
CYP2C9 inhibition	-	0.8271	82.71%
CYP2C19 inhibition	-	0.5445	54.45%
CYP2D6 inhibition	-	0.9091	90.91%
CYP1A2 inhibition	+	0.5544	55.44%
CYP2C8 inhibition	-	0.9397	93.97%
CYP inhibitory promiscuity	-	0.8996	89.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6896	68.96%
Eye corrosion	-	0.9622	96.22%
Eye irritation	+	0.7493	74.93%
Skin irritation	-	0.8203	82.03%
Skin corrosion	-	0.9467	94.67%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5239	52.39%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5217	52.17%
skin sensitisation	-	0.8464	84.64%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4731	47.31%
Acute Oral Toxicity (c)	III	0.7688	76.88%
Estrogen receptor binding	-	0.6328	63.28%
Androgen receptor binding	-	0.6921	69.21%
Thyroid receptor binding	-	0.5254	52.54%
Glucocorticoid receptor binding	+	0.5755	57.55%
Aromatase binding	-	0.5116	51.16%
PPAR gamma	-	0.5930	59.30%
Honey bee toxicity	-	0.9308	93.08%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8932	89.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.78%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.92%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.95%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.62%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.23%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	83.12%	93.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.20%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588105
• LOTUS: LTS0072295
• wikiData: Q105369209