Xylapyrone C

Details

• Internal ID: 38d57600-acb5-4a15-82d2-8764d64965f2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 6-(5-hydroxypentyl)-4-methoxypyran-2-one
• InChI: InChI=1S/C11H16O4/c1-14-10-7-9(15-11(13)8-10)5-3-2-4-6-12/h7-8,12H,2-6H2,1H3
• InChI Key: JMWZDAALGPRTJP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9390	93.90%
Caco-2	+	0.8390	83.90%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8952	89.52%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8161	81.61%
P-glycoprotein inhibitior	-	0.9197	91.97%
P-glycoprotein substrate	-	0.9218	92.18%
CYP3A4 substrate	-	0.5553	55.53%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8374	83.74%
CYP3A4 inhibition	-	0.8381	83.81%
CYP2C9 inhibition	-	0.9150	91.50%
CYP2C19 inhibition	-	0.6347	63.47%
CYP2D6 inhibition	-	0.8774	87.74%
CYP1A2 inhibition	-	0.7897	78.97%
CYP2C8 inhibition	-	0.8348	83.48%
CYP inhibitory promiscuity	-	0.8897	88.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7145	71.45%
Eye corrosion	-	0.9711	97.11%
Eye irritation	+	0.7401	74.01%
Skin irritation	-	0.7637	76.37%
Skin corrosion	-	0.9729	97.29%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3712	37.12%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5516	55.16%
skin sensitisation	-	0.9212	92.12%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6113	61.13%
Acute Oral Toxicity (c)	III	0.6753	67.53%
Estrogen receptor binding	-	0.5128	51.28%
Androgen receptor binding	+	0.7088	70.88%
Thyroid receptor binding	-	0.7242	72.42%
Glucocorticoid receptor binding	+	0.6616	66.16%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7203	72.03%
Honey bee toxicity	-	0.9623	96.23%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8025	80.25%
Fish aquatic toxicity	-	0.6849	68.49%

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	97.99%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.82%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.26%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.92%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.45%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.79%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.99%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.75%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.93%	91.07%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.56%	86.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.15%	92.62%
CHEMBL4208	P20618	Proteasome component C5	81.01%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.47%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587121
• LOTUS: LTS0047951
• wikiData: Q77521802