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Celereoside

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 b209a0b5-edb7-4819-aff7-02c049b44df2
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
IUPAC Name 4-hydroxy-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES (Canonical) CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
InChI InChI=1S/C20H24O10/c1-20(2,30-19-18(26)17(25)16(24)12(7-21)29-19)13-5-9-11(27-13)6-10-8(15(9)23)3-4-14(22)28-10/h3-4,6,12-13,16-19,21,23-26H,5,7H2,1-2H3
InChI Key JMWIRXQFQXREAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24O10
Molecular Weight 424.40 g/mol
Exact Mass 424.13694696 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 0.00

Synonyms

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Celeroside
CHEBI:176056
4-hydroxy-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrouro[3,2-g]chromen-7-one

2D Structure

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2D Structure of Celereoside

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 99.65% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 97.08% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.84% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.56% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.06% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 91.75% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.75% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.12% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 89.60% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.63% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.98% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.47% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.18% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.11% 89.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.46% 97.25%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.84% 93.65%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.16% 100.00%

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.
Apium graveolens

Cross-Links

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PubChem 73989751
LOTUS LTS0142764
wikiData Q105131716