Nocapyrone R

Details

• Internal ID: d8de5693-51be-454e-8289-466899232d08
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one
• InChI: InChI=1S/C15H24O3/c1-10(2)8-6-7-9-13-11(3)14(17-5)12(4)15(16)18-13/h10H,6-9H2,1-5H3
• InChI Key: PHHKGLDECGLUFP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 3
• 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	+	0.9871	98.71%
Caco-2	+	0.8659	86.59%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8635	86.35%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9507	95.07%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7832	78.32%
P-glycoprotein inhibitior	-	0.7408	74.08%
P-glycoprotein substrate	-	0.7757	77.57%
CYP3A4 substrate	+	0.5201	52.01%
CYP2C9 substrate	+	0.6117	61.17%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	-	0.8925	89.25%
CYP2C9 inhibition	-	0.7339	73.39%
CYP2C19 inhibition	-	0.5226	52.26%
CYP2D6 inhibition	-	0.8640	86.40%
CYP1A2 inhibition	+	0.5358	53.58%
CYP2C8 inhibition	-	0.9227	92.27%
CYP inhibitory promiscuity	-	0.8072	80.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6871	68.71%
Eye corrosion	-	0.9400	94.00%
Eye irritation	+	0.7143	71.43%
Skin irritation	-	0.7686	76.86%
Skin corrosion	-	0.9683	96.83%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5162	51.62%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7772	77.72%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5303	53.03%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.7790	77.90%
Acute Oral Toxicity (c)	III	0.7264	72.64%
Estrogen receptor binding	-	0.5443	54.43%
Androgen receptor binding	-	0.6721	67.21%
Thyroid receptor binding	-	0.4922	49.22%
Glucocorticoid receptor binding	+	0.5838	58.38%
Aromatase binding	+	0.6315	63.15%
PPAR gamma	+	0.6564	65.64%
Honey bee toxicity	-	0.9232	92.32%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9412	94.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.71%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	92.30%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	88.01%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.31%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.87%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.12%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.07%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.71%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.26%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.83%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.16%	99.17%
CHEMBL1871	P10275	Androgen Receptor	80.88%	96.43%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.73%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588460
• LOTUS: LTS0221229
• wikiData: Q104194735