Xylapyrone B

Details

• Internal ID: c61e0e51-9bb9-4e2f-8d4b-bb0769fbc476
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 6-(1,6-dihydroxyheptyl)-4-methoxypyran-2-one
• InChI: InChI=1S/C13H20O5/c1-9(14)5-3-4-6-11(15)12-7-10(17-2)8-13(16)18-12/h7-9,11,14-15H,3-6H2,1-2H3
• InChI Key: PPHQORYVRYIOEI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₅
• Molecular Weight: 256.29 g/mol
• Exact Mass: 256.13107373 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8694	86.94%
Caco-2	+	0.7444	74.44%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7969	79.69%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9356	93.56%
OATP1B3 inhibitior	+	0.8702	87.02%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7484	74.84%
P-glycoprotein inhibitior	-	0.8979	89.79%
P-glycoprotein substrate	-	0.8800	88.00%
CYP3A4 substrate	-	0.5544	55.44%
CYP2C9 substrate	-	0.5903	59.03%
CYP2D6 substrate	-	0.8349	83.49%
CYP3A4 inhibition	-	0.7739	77.39%
CYP2C9 inhibition	-	0.8765	87.65%
CYP2C19 inhibition	-	0.7263	72.63%
CYP2D6 inhibition	-	0.8642	86.42%
CYP1A2 inhibition	-	0.7448	74.48%
CYP2C8 inhibition	-	0.9565	95.65%
CYP inhibitory promiscuity	-	0.9055	90.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8715	87.15%
Carcinogenicity (trinary)	Non-required	0.7004	70.04%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.9397	93.97%
Skin irritation	-	0.6877	68.77%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5503	55.03%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6224	62.24%
skin sensitisation	-	0.8628	86.28%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6086	60.86%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7277	72.77%
Acute Oral Toxicity (c)	III	0.6638	66.38%
Estrogen receptor binding	+	0.8376	83.76%
Androgen receptor binding	+	0.5293	52.93%
Thyroid receptor binding	-	0.5147	51.47%
Glucocorticoid receptor binding	+	0.7785	77.85%
Aromatase binding	-	0.5540	55.40%
PPAR gamma	+	0.6578	65.78%
Honey bee toxicity	-	0.9461	94.61%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.7374	73.74%

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	96.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.19%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.66%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	90.34%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	90.29%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.07%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.95%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.60%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.40%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.46%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.64%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	83.43%	93.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.81%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.54%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588262
• LOTUS: LTS0008589
• wikiData: Q104195177