Xylapyrone D

Details

• Internal ID: a1a85bdb-e672-4f56-bcfc-eb95c02f10a5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 6-(1,5-dihydroxypentyl)-4-methoxypyran-2-one
• InChI: InChI=1S/C11H16O5/c1-15-8-6-10(16-11(14)7-8)9(13)4-2-3-5-12/h6-7,9,12-13H,2-5H2,1H3
• InChI Key: BLPGDHPHQAVVJJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₅
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.84
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7889	78.89%
Caco-2	+	0.5174	51.74%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8685	86.85%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9220	92.20%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8292	82.92%
BSEP inhibitior	-	0.8788	87.88%
P-glycoprotein inhibitior	-	0.9228	92.28%
P-glycoprotein substrate	-	0.8963	89.63%
CYP3A4 substrate	-	0.5649	56.49%
CYP2C9 substrate	-	0.5949	59.49%
CYP2D6 substrate	-	0.8274	82.74%
CYP3A4 inhibition	-	0.9024	90.24%
CYP2C9 inhibition	-	0.9076	90.76%
CYP2C19 inhibition	-	0.8155	81.55%
CYP2D6 inhibition	-	0.9074	90.74%
CYP1A2 inhibition	-	0.8683	86.83%
CYP2C8 inhibition	-	0.9158	91.58%
CYP inhibitory promiscuity	-	0.8910	89.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6662	66.62%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.6464	64.64%
Skin irritation	-	0.7714	77.14%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4939	49.39%
Micronuclear	-	0.8341	83.41%
Hepatotoxicity	-	0.5739	57.39%
skin sensitisation	-	0.9108	91.08%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6647	66.47%
Acute Oral Toxicity (c)	III	0.7493	74.93%
Estrogen receptor binding	+	0.7098	70.98%
Androgen receptor binding	+	0.5939	59.39%
Thyroid receptor binding	-	0.7171	71.71%
Glucocorticoid receptor binding	+	0.7762	77.62%
Aromatase binding	-	0.6588	65.88%
PPAR gamma	+	0.7516	75.16%
Honey bee toxicity	-	0.9586	95.86%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.8430	84.30%

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	97.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.05%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.56%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.98%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.48%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.01%	96.00%
CHEMBL1907	P15144	Aminopeptidase N	84.58%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.36%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.15%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.58%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.28%	86.92%
CHEMBL4581	P52732	Kinesin-like protein 1	80.60%	93.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.39%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586422
• LOTUS: LTS0090332
• wikiData: Q77506194