Xylapyrone A

Details

• Internal ID: 5879f8d2-6612-4c0c-8e53-ffb406cc62ab
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one
• InChI: InChI=1S/C13H18O5/c1-9(14)5-3-4-6-11(15)12-7-10(17-2)8-13(16)18-12/h7-9,14H,3-6H2,1-2H3
• InChI Key: AZPOYAIHHJGXTN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₅
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.11542367 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8861	88.61%
Caco-2	+	0.7982	79.82%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8167	81.67%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.8690	86.90%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6662	66.62%
P-glycoprotein inhibitior	-	0.9101	91.01%
P-glycoprotein substrate	-	0.8083	80.83%
CYP3A4 substrate	-	0.5090	50.90%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8185	81.85%
CYP3A4 inhibition	-	0.7713	77.13%
CYP2C9 inhibition	-	0.8999	89.99%
CYP2C19 inhibition	-	0.7348	73.48%
CYP2D6 inhibition	-	0.9034	90.34%
CYP1A2 inhibition	-	0.7850	78.50%
CYP2C8 inhibition	-	0.9339	93.39%
CYP inhibitory promiscuity	-	0.9553	95.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8615	86.15%
Carcinogenicity (trinary)	Non-required	0.7184	71.84%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.6342	63.42%
Skin irritation	-	0.6917	69.17%
Skin corrosion	-	0.9193	91.93%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6974	69.74%
skin sensitisation	-	0.9077	90.77%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5530	55.30%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7421	74.21%
Acute Oral Toxicity (c)	III	0.6968	69.68%
Estrogen receptor binding	+	0.5594	55.94%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6304	63.04%
Glucocorticoid receptor binding	+	0.5721	57.21%
Aromatase binding	+	0.5453	54.53%
PPAR gamma	+	0.6550	65.50%
Honey bee toxicity	-	0.8637	86.37%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7988	79.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.00%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.23%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.15%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	91.02%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.85%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.65%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.83%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.31%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.40%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.22%	96.00%
CHEMBL4208	P20618	Proteasome component C5	82.94%	90.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.08%	93.18%
CHEMBL2535	P11166	Glucose transporter	81.39%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.38%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586621
• LOTUS: LTS0166124
• wikiData: Q77510489