GlyTouCan:G34841UP

Details

• Internal ID: 16559ea2-a929-4998-9273-07c748e824a0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > O-glucuronides
• IUPAC Name: 3,4,5-trihydroxy-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxane-2-carboxylic acid
• InChI: InChI=1S/C12H20O11/c1-2-8(5(15)6(16)11(20)21-2)22-12-7(17)3(13)4(14)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)
• InChI Key: AVNZRZCQPHKKAQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₁₁
• Molecular Weight: 340.28 g/mol
• Exact Mass: 340.10056145 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -3.40
• Atomic LogP (AlogP): -4.28
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 3

Synonyms

• CHEBI:173172
• 3,4,5-trihydroxy-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxane-2-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6176	61.76%
Caco-2	-	0.9073	90.73%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7607	76.07%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9188	91.88%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9747	97.47%
P-glycoprotein inhibitior	-	0.8933	89.33%
P-glycoprotein substrate	-	0.9740	97.40%
CYP3A4 substrate	-	0.5182	51.82%
CYP2C9 substrate	-	0.8082	80.82%
CYP2D6 substrate	-	0.8893	88.93%
CYP3A4 inhibition	-	0.8595	85.95%
CYP2C9 inhibition	-	0.9562	95.62%
CYP2C19 inhibition	-	0.9385	93.85%
CYP2D6 inhibition	-	0.9595	95.95%
CYP1A2 inhibition	-	0.9014	90.14%
CYP2C8 inhibition	-	0.8752	87.52%
CYP inhibitory promiscuity	-	0.8301	83.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6449	64.49%
Eye corrosion	-	0.9662	96.62%
Eye irritation	-	0.9690	96.90%
Skin irritation	-	0.6515	65.15%
Skin corrosion	-	0.8984	89.84%
Ames mutagenesis	-	0.5801	58.01%
Human Ether-a-go-go-Related Gene inhibition	-	0.6440	64.40%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.7163	71.63%
skin sensitisation	-	0.9130	91.30%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6643	66.43%
Acute Oral Toxicity (c)	III	0.6613	66.13%
Estrogen receptor binding	-	0.6268	62.68%
Androgen receptor binding	-	0.7196	71.96%
Thyroid receptor binding	-	0.5104	51.04%
Glucocorticoid receptor binding	-	0.7349	73.49%
Aromatase binding	-	0.5113	51.13%
PPAR gamma	-	0.6259	62.59%
Honey bee toxicity	-	0.7454	74.54%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	-	0.5562	55.62%

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	85.06%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.99%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.03%	91.11%

Plants that contains it

• Tussilago farfara

Cross-Links

• PubChem: 131752745
• LOTUS: LTS0111492
• wikiData: Q104919669