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GlyTouCan:G59915OW

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 d0703de3-d0c3-4c91-abc9-c32c3a5102c5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives
IUPAC Name 4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)
InChI Key WGLLPAPKWFDHHV-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C7H12O7
Molecular Weight 208.17 g/mol
Exact Mass 208.05830272 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -2.47
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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SCHEMBL12126307
PD040652

2D Structure

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2D Structure of GlyTouCan:G59915OW

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6432 64.32%
Caco-2 - 0.9305 93.05%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7135 71.35%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.9127 91.27%
OATP1B3 inhibitior + 0.9743 97.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9835 98.35%
P-glycoprotein inhibitior - 0.9430 94.30%
P-glycoprotein substrate - 0.9890 98.90%
CYP3A4 substrate - 0.5931 59.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8764 87.64%
CYP3A4 inhibition - 0.9287 92.87%
CYP2C9 inhibition - 0.9761 97.61%
CYP2C19 inhibition - 0.9414 94.14%
CYP2D6 inhibition - 0.9602 96.02%
CYP1A2 inhibition - 0.9263 92.63%
CYP2C8 inhibition - 0.9711 97.11%
CYP inhibitory promiscuity - 0.9387 93.87%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.7108 71.08%
Eye corrosion - 0.9037 90.37%
Eye irritation - 0.9238 92.38%
Skin irritation - 0.5733 57.33%
Skin corrosion - 0.9008 90.08%
Ames mutagenesis - 0.6847 68.47%
Human Ether-a-go-go-Related Gene inhibition - 0.8295 82.95%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.6216 62.16%
skin sensitisation - 0.9275 92.75%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.5827 58.27%
Acute Oral Toxicity (c) III 0.5970 59.70%
Estrogen receptor binding - 0.7228 72.28%
Androgen receptor binding - 0.7431 74.31%
Thyroid receptor binding - 0.6723 67.23%
Glucocorticoid receptor binding - 0.7521 75.21%
Aromatase binding - 0.8345 83.45%
PPAR gamma - 0.7318 73.18%
Honey bee toxicity - 0.7446 74.46%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity - 0.8255 82.55%
Fish aquatic toxicity - 0.8136 81.36%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.96% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 84.86% 83.82%
CHEMBL340 P08684 Cytochrome P450 3A4 83.80% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 81.47% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.85% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.49% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Hydrangea paniculata

Cross-Links

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PubChem 4632236
LOTUS LTS0019680
wikiData Q105304611