Xylapyrone F

Details

• Internal ID: 1d0d398a-5718-4436-854d-e7f44327cb07
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-(3-hydroxypropyl)-4-methoxypyran-2-one
• InChI: InChI=1S/C9H12O4/c1-12-8-5-7(3-2-4-10)13-9(11)6-8/h5-6,10H,2-4H2,1H3
• InChI Key: RYGUPZGVNOZNPO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₄
• Molecular Weight: 184.19 g/mol
• Exact Mass: 184.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.57
• H-Bond Acceptor: 4
• 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	+	0.9606	96.06%
Caco-2	+	0.9230	92.30%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8625	86.25%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.8941	89.41%
OATP1B3 inhibitior	+	0.9566	95.66%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8850	88.50%
P-glycoprotein inhibitior	-	0.9454	94.54%
P-glycoprotein substrate	-	0.9319	93.19%
CYP3A4 substrate	-	0.6058	60.58%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8374	83.74%
CYP3A4 inhibition	-	0.9042	90.42%
CYP2C9 inhibition	-	0.9563	95.63%
CYP2C19 inhibition	-	0.8504	85.04%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.8504	85.04%
CYP2C8 inhibition	-	0.8747	87.47%
CYP inhibitory promiscuity	-	0.9132	91.32%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6817	68.17%
Eye corrosion	-	0.9388	93.88%
Eye irritation	+	0.9146	91.46%
Skin irritation	-	0.6540	65.40%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.7337	73.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6354	63.54%
Micronuclear	-	0.7967	79.67%
Hepatotoxicity	-	0.5289	52.89%
skin sensitisation	-	0.9127	91.27%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5616	56.16%
Acute Oral Toxicity (c)	III	0.7349	73.49%
Estrogen receptor binding	-	0.6510	65.10%
Androgen receptor binding	+	0.6648	66.48%
Thyroid receptor binding	-	0.7539	75.39%
Glucocorticoid receptor binding	+	0.6235	62.35%
Aromatase binding	-	0.7627	76.27%
PPAR gamma	+	0.5586	55.86%
Honey bee toxicity	-	0.9668	96.68%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.9229	92.29%

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	97.35%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.75%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.26%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.05%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.36%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.98%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.90%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.05%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.96%	86.92%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.75%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.73%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.69%	85.14%
CHEMBL4208	P20618	Proteasome component C5	81.46%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587395
• LOTUS: LTS0170085
• wikiData: Q77565078