[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-2-phenylpropanoate

Details

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Internal ID 5dcf9f83-8383-4db8-ae73-94f3eb056d8c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-2-phenylpropanoate
SMILES (Canonical) C1=CC=C(C=C1)C(CO)C(=O)OC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric) C1=CC=C(C=C1)C(CO)C(=O)OC2C(C(C(C(O2)CO)O)O)O
InChI InChI=1S/C15H20O8/c16-6-9(8-4-2-1-3-5-8)14(21)23-15-13(20)12(19)11(18)10(7-17)22-15/h1-5,9-13,15-20H,6-7H2
InChI Key NXWQDZYMPJYLPQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O8
Molecular Weight 328.31 g/mol
Exact Mass 328.11581759 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP -1.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-2-phenylpropanoate

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.77% 94.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.01% 96.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 95.47% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 94.71% 94.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.67% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.91% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.64% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.40% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.83% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 84.21% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.77% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.25% 96.00%

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.
Panax ginseng

Cross-Links

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PubChem 14352569
LOTUS LTS0066774
wikiData Q105187358