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Osmundalin

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 0b20dcb4-27eb-4058-b855-0723389dda6d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
SMILES (Canonical) CC1C(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric) CC1C(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O
InChI InChI=1S/C12H18O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,5-7,9-13,15-17H,4H2,1H3
InChI Key KZOPXYPPFZYEHT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H18O8
Molecular Weight 290.27 g/mol
Exact Mass 290.10016753 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP -1.60

Synonyms

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54835-71-1
2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-2H-pyran-2-one
2-methyl-3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydropyran-6-one
6-methyl-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-5,6-dihydro-2H-pyran-2-one
RefChem:168686
2H-Pyran-2-one, 5-(beta-D-glucopyranosyloxy)-5,6-dihydro-6-methyl-, (5R,6S)-
CHEBI:169101

2D Structure

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2D Structure of Osmundalin

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.84% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.78% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.63% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.26% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.92% 86.92%
CHEMBL2581 P07339 Cathepsin D 85.69% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.31% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.95% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.76% 85.14%

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.
Osmunda japonica
Osmunda regalis

Cross-Links

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PubChem 5249536
LOTUS LTS0126739
wikiData Q104397017