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Spinatoside

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 8b7e768c-073e-4821-93cc-c7f4e7689f7c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides
IUPAC Name (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical) COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
SMILES (Isomeric) COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1
InChI Key YIDAQAJEKNRLJS-QJAHINBCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H22O14
Molecular Weight 522.40 g/mol
Exact Mass 522.10095537 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 0.90

Synonyms

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Axillarin 4'-glucuronide
65039-74-9
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
beta-D-Glucopyranosiduronic acid, 4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl
CHEBI:169144
DTXSID001318230
AKOS040734588
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

2D Structure

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2D Structure of Spinatoside

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 98.00% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.91% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.00% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.76% 94.00%
CHEMBL2581 P07339 Cathepsin D 93.48% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.29% 94.45%
CHEMBL3194 P02766 Transthyretin 91.43% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.87% 95.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.82% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.47% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.70% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.35% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.43% 99.15%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.59% 87.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.20% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.81% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.95% 83.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.70% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.05% 99.23%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.07% 95.78%

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.
Spinacia oleracea

Cross-Links

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PubChem 21722022
LOTUS LTS0157833
wikiData Q76512104