GlyTouCan:G50656OG

Details

• Internal ID: 9cf4f130-5ed2-49e9-879d-e80bdbb4085b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2,4,5-triol
• InChI: InChI=1S/C12H22O9/c1-3-6(14)8(16)10(11(18)19-3)21-12-9(17)7(15)5(13)4(2)20-12/h3-18H,1-2H3
• InChI Key: LGZDMFLDPIGJEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₉
• Molecular Weight: 310.30 g/mol
• Exact Mass: 310.12638228 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -3.34
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

• GlyTouCan:G50656OG
• G50656OG
• SCHEMBL18755187

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7466	74.66%
Caco-2	-	0.8694	86.94%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6825	68.25%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9543	95.43%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9545	95.45%
P-glycoprotein inhibitior	-	0.9228	92.28%
P-glycoprotein substrate	-	0.9644	96.44%
CYP3A4 substrate	-	0.5603	56.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8457	84.57%
CYP3A4 inhibition	-	0.8766	87.66%
CYP2C9 inhibition	-	0.9517	95.17%
CYP2C19 inhibition	-	0.9271	92.71%
CYP2D6 inhibition	-	0.9376	93.76%
CYP1A2 inhibition	-	0.9319	93.19%
CYP2C8 inhibition	-	0.9455	94.55%
CYP inhibitory promiscuity	-	0.7900	79.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6244	62.44%
Eye corrosion	-	0.9679	96.79%
Eye irritation	-	0.9735	97.35%
Skin irritation	-	0.7381	73.81%
Skin corrosion	-	0.9230	92.30%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5878	58.78%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.7947	79.47%
skin sensitisation	-	0.9031	90.31%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6252	62.52%
Acute Oral Toxicity (c)	III	0.6912	69.12%
Estrogen receptor binding	-	0.7261	72.61%
Androgen receptor binding	-	0.8324	83.24%
Thyroid receptor binding	+	0.7378	73.78%
Glucocorticoid receptor binding	-	0.7007	70.07%
Aromatase binding	+	0.6109	61.09%
PPAR gamma	+	0.5410	54.10%
Honey bee toxicity	-	0.7620	76.20%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.5907	59.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	93.30%	91.49%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.46%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.23%	96.09%

Plants that contains it

• Aegle marmelos

Cross-Links

• PubChem: 14585977
• LOTUS: LTS0270868
• wikiData: Q105151644