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Dongtingnoid E

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 da2c1363-6d6d-4673-a87f-72ac92034f49
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6,13-trienyl]oxy]-6-(methoxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O8/c1-14(2)17-9-10-28(4)11-19-16(12-33-5)7-8-18(19)15(3)22(29)26(21(17)28)36-27-25(32)24(31)23(30)20(35-27)13-34-6/h7,11,14-15,18,20,22-27,29-32H,8-10,12-13H2,1-6H3/b19-11-/t15-,18+,20-,22-,23-,24+,25-,26-,27-,28-/m1/s1
InChI Key XGYRSJSEHYTCNX-TZAKKUHZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O8
Molecular Weight 508.60 g/mol
Exact Mass 508.30361836 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 0.40

Synonyms

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(2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6,13-trienyl]oxy]-6-(methoxymethyl)oxane-3,4,5-triol
(2S,3R,4S,5S,6R)-2-(((1E,3R,8R,9R,10R,11S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo(9.3.0.03,7)tetradeca-1,6,13-trienyl)oxy)-6-(methoxymethyl)oxane-3,4,5-triol
RefChem:135635
CHEBI:222888

2D Structure

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2D Structure of Dongtingnoid E

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 99.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.97% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.22% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.87% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.19% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.54% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.43% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.65% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.04% 86.33%
CHEMBL4208 P20618 Proteasome component C5 80.27% 90.00%

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 145720765
LOTUS LTS0166891
wikiData Q105327929