2-(Hydroxymethyl)-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol

Details

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Internal ID fa852f5e-9b2f-4ee9-a3b2-c188904e6304
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 2-(hydroxymethyl)-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
SMILES (Canonical) C1=CC=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
SMILES (Isomeric) C1=CC=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
InChI InChI=1S/C18H26O12/c19-5-9-11(21)13(23)15(25)17(29-9)27-7-3-1-2-4-8(7)28-18-16(26)14(24)12(22)10(6-20)30-18/h1-4,9-26H,5-6H2
InChI Key QWZXKMQLRBUBMH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H26O12
Molecular Weight 434.40 g/mol
Exact Mass 434.14242626 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP -3.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Hydroxymethyl)-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol

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 96.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.01% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.62% 86.33%
CHEMBL2581 P07339 Cathepsin D 81.86% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.31% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.94% 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.
Alangium premnifolium
Itoa orientalis

Cross-Links

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PubChem 75049634
LOTUS LTS0092269
wikiData Q105229484