Nipyrone A

Details

• Internal ID: 7f161166-2bf7-4913-83bc-d127d848faed
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one
• InChI: InChI=1S/C13H20O3/c1-5-8(2)6-9(3)12-7-11(14)10(4)13(15)16-12/h7-9,14H,5-6H2,1-4H3/t8-,9-/m0/s1
• InChI Key: XGKUCWRDDUBLFW-IUCAKERBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.9214	92.14%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7393	73.93%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.8588	85.88%
OATP1B3 inhibitior	+	0.9589	95.89%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8221	82.21%
P-glycoprotein inhibitior	-	0.8984	89.84%
P-glycoprotein substrate	-	0.9047	90.47%
CYP3A4 substrate	-	0.6609	66.09%
CYP2C9 substrate	+	0.7396	73.96%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.9441	94.41%
CYP2C9 inhibition	-	0.7855	78.55%
CYP2C19 inhibition	-	0.7651	76.51%
CYP2D6 inhibition	-	0.9461	94.61%
CYP1A2 inhibition	-	0.5810	58.10%
CYP2C8 inhibition	-	0.9413	94.13%
CYP inhibitory promiscuity	-	0.8515	85.15%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.6961	69.61%
Eye corrosion	-	0.9187	91.87%
Eye irritation	-	0.9147	91.47%
Skin irritation	-	0.5295	52.95%
Skin corrosion	-	0.8595	85.95%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5394	53.94%
Micronuclear	-	0.7341	73.41%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.5156	51.56%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7606	76.06%
Acute Oral Toxicity (c)	III	0.5747	57.47%
Estrogen receptor binding	-	0.7825	78.25%
Androgen receptor binding	-	0.4899	48.99%
Thyroid receptor binding	+	0.5707	57.07%
Glucocorticoid receptor binding	-	0.7200	72.00%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7014	70.14%
Honey bee toxicity	-	0.9786	97.86%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9640	96.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.44%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.02%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.84%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.09%	93.65%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.97%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.20%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.15%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.70%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.99%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.47%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.45%	99.15%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.43%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682970
• LOTUS: LTS0195690
• wikiData: Q105327648