3-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

Details

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Internal ID fa14d4a9-9abb-4499-8b6f-6c5bc4a2b52e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 3-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
SMILES (Canonical) C1=CC(=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)CCC(=O)O
SMILES (Isomeric) C1=CC(=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCC(=O)O
InChI InChI=1S/C15H20O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-8(17)3-1-7(9)2-4-11(18)19/h1,3,5,10,12-17,20-22H,2,4,6H2,(H,18,19)/t10-,12-,13+,14-,15-/m1/s1
InChI Key ZOXGFRPOVZICLP-TVKJYDDYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O9
Molecular Weight 344.31 g/mol
Exact Mass 344.11073221 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP -1.10

Synonyms

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2-(?-D-Glucopyranosyloxy)-4-hydroxybenzenepropanoi
663627-25-6

2D Structure

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2D Structure of 3-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

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 98.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.93% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.82% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.54% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 93.67% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.56% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.61% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 85.42% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.22% 99.15%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.85% 94.62%
CHEMBL3194 P02766 Transthyretin 83.43% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.08% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.08% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.48% 89.00%

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.
Peucedanum japonicum

Cross-Links

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PubChem 11427899
LOTUS LTS0240667
wikiData Q105380761