4-Methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyran-2-one

Details

• Internal ID: 6bc60248-b5f7-43f1-8195-7bd044dbca35
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 4-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyran-2-one
• InChI: InChI=1S/C13H18O9/c1-19-6-2-7(21-9(15)3-6)5-20-13-12(18)11(17)10(16)8(4-14)22-13/h2-3,8,10-14,16-18H,4-5H2,1H3
• InChI Key: OQVZJGGNKYGQLT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₉
• Molecular Weight: 318.28 g/mol
• Exact Mass: 318.09508215 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -2.04
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8640	86.40%
Caco-2	-	0.7977	79.77%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6919	69.19%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8718	87.18%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6632	66.32%
P-glycoprotein inhibitior	-	0.8837	88.37%
P-glycoprotein substrate	-	0.9399	93.99%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8658	86.58%
CYP3A4 inhibition	-	0.9472	94.72%
CYP2C9 inhibition	-	0.9254	92.54%
CYP2C19 inhibition	-	0.9320	93.20%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.9565	95.65%
CYP2C8 inhibition	-	0.8155	81.55%
CYP inhibitory promiscuity	-	0.8036	80.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6317	63.17%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9730	97.30%
Skin irritation	-	0.8456	84.56%
Skin corrosion	-	0.9668	96.68%
Ames mutagenesis	-	0.6574	65.74%
Human Ether-a-go-go-Related Gene inhibition	-	0.6174	61.74%
Micronuclear	-	0.6067	60.67%
Hepatotoxicity	-	0.7270	72.70%
skin sensitisation	-	0.9131	91.31%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.5681	56.81%
Acute Oral Toxicity (c)	III	0.7550	75.50%
Estrogen receptor binding	+	0.5746	57.46%
Androgen receptor binding	+	0.6512	65.12%
Thyroid receptor binding	-	0.6370	63.70%
Glucocorticoid receptor binding	+	0.6383	63.83%
Aromatase binding	-	0.5338	53.38%
PPAR gamma	+	0.5975	59.75%
Honey bee toxicity	-	0.8504	85.04%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.6946	69.46%

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	98.04%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.00%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.07%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.80%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.97%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.78%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.78%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.36%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.69%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.51%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.78%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.00%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.65%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.22%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.68%	95.89%

Plants that contains it

• Opuntia stricta

Cross-Links

• PubChem: 85413420
• LOTUS: LTS0187850
• wikiData: Q105197278