2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)-2-methoxyphenoxy]oxane-3,4,5-triol

Details

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Internal ID bd3e132a-f69d-4385-8908-71cf78743caa
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
SMILES (Canonical) COC1=C(C=CC(=C1)CC2=NC=CN2)OC3C(C(C(C(O3)CO)O)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)CC2=NC=CN2)OC3C(C(C(C(O3)CO)O)O)O
InChI InChI=1S/C17H22N2O7/c1-24-11-6-9(7-13-18-4-5-19-13)2-3-10(11)25-17-16(23)15(22)14(21)12(8-20)26-17/h2-6,12,14-17,20-23H,7-8H2,1H3,(H,18,19)
InChI Key ASPNXCICLVYQCJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H22N2O7
Molecular Weight 366.40 g/mol
Exact Mass 366.14270105 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP -0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)-2-methoxyphenoxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 98.93% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.45% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.87% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.86% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.99% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.16% 86.33%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.15% 85.49%
CHEMBL3401 O75469 Pregnane X receptor 88.40% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.26% 95.89%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.88% 89.44%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.60% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.83% 98.75%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.98% 95.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.18% 89.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.64% 97.31%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 81.57% 97.88%
CHEMBL4208 P20618 Proteasome component C5 81.50% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.14% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.31% 96.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.05% 96.90%

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.
Lepidium sativum

Cross-Links

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PubChem 131751376
LOTUS LTS0083153
wikiData Q104917992