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GlyTouCan:G54313XW

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b3ffe20b-4e1d-48cb-b80c-20fb9ce247d2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > O-glucuronides
IUPAC Name 3,4,5-trihydroxy-6-(2,3,5-trihydroxy-6-methyloxan-4-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H20O11/c1-2-3(13)8(7(17)11(20)21-2)22-12-6(16)4(14)5(15)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)
InChI Key XEVRSSSSFUIMFQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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

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3,4,5-trihydroxy-6-(2,3,5-trihydroxy-6-methyloxan-4-yl)oxyoxane-2-carboxylic acid
3,4,5-trihydroxy-6-[(2,3,5-trihydroxy-6-methyloxan-4-yl)oxy]oxane-2-carboxylic acid

2D Structure

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2D Structure of GlyTouCan:G54313XW

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6176 61.76%
Caco-2 - 0.9074 90.74%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7607 76.07%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.9233 92.33%
OATP1B3 inhibitior + 0.9546 95.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9675 96.75%
P-glycoprotein inhibitior - 0.9087 90.87%
P-glycoprotein substrate - 0.9735 97.35%
CYP3A4 substrate - 0.5396 53.96%
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 - 0.8743 87.43%
CYP inhibitory promiscuity - 0.8301 83.01%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6449 64.49%
Eye corrosion - 0.9662 96.62%
Eye irritation - 0.9530 95.30%
Skin irritation - 0.6515 65.15%
Skin corrosion - 0.8984 89.84%
Ames mutagenesis - 0.6701 67.01%
Human Ether-a-go-go-Related Gene inhibition - 0.6836 68.36%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6788 67.88%
skin sensitisation - 0.9130 91.30%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.6638 66.38%
Acute Oral Toxicity (c) III 0.6613 66.13%
Estrogen receptor binding - 0.6410 64.10%
Androgen receptor binding - 0.7735 77.35%
Thyroid receptor binding - 0.4878 48.78%
Glucocorticoid receptor binding - 0.7030 70.30%
Aromatase binding - 0.5758 57.58%
PPAR gamma - 0.5306 53.06%
Honey bee toxicity - 0.7820 78.20%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6355 63.55%
Fish aquatic toxicity - 0.5562 55.62%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 91.19% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.19% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 85.08% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.78% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.33% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.36% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21775354
LOTUS LTS0266568
wikiData Q105326805