methyl 4-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methoxybenzoate

Details

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Internal ID 728957f0-60ed-42ab-bdc2-d6ccf0bba038
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name methyl 4-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methoxybenzoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C=C(C=C3)C(=O)OC)OC)CO)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C(C=C3)C(=O)OC)OC)CO)O)O)O)O)O
InChI InChI=1S/C21H30O13/c1-8-13(23)15(25)17(27)20(31-8)34-18-16(26)14(24)12(7-22)33-21(18)32-10-5-4-9(19(28)30-3)6-11(10)29-2/h4-6,8,12-18,20-27H,7H2,1-3H3/t8-,12+,13-,14+,15+,16+,17+,18+,20-,21+/m0/s1
InChI Key CNXRFKBWNIJGOU-OGABNEPXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H30O13
Molecular Weight 490.50 g/mol
Exact Mass 490.16864101 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP -1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 4-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methoxybenzoate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.34% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.57% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.47% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.55% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.85% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 90.84% 91.49%
CHEMBL4208 P20618 Proteasome component C5 90.53% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.12% 81.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.69% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.40% 97.36%
CHEMBL1255126 O15151 Protein Mdm4 85.83% 90.20%
CHEMBL3401 O75469 Pregnane X receptor 84.40% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.20% 89.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.15% 87.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.17% 96.90%
CHEMBL2581 P07339 Cathepsin D 81.01% 98.95%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.53% 85.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.32% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.00% 95.83%

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.
Keteleeria evelyniana

Cross-Links

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PubChem 53474545
LOTUS LTS0083368
wikiData Q104966414