[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate

Details

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Internal ID 5ec3844d-35de-41ae-bb69-600b1dbf2d3c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2=C(C(=C(C=C2)C(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)OC(=O)C)O
SMILES (Isomeric) CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)OC(=O)C)O
InChI InChI=1S/C25H26O13/c1-11(26)35-10-19-22(33)24(36-12(2)27)23(34)25(38-19)37-18-8-5-14(20(31)21(18)32)15(28)6-3-13-4-7-16(29)17(30)9-13/h3-9,19,22-25,29-34H,10H2,1-2H3/b6-3+/t19-,22-,23-,24+,25-/m1/s1
InChI Key QHMAUWMFEWXVAT-AJVAJIJTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H26O13
Molecular Weight 534.50 g/mol
Exact Mass 534.13734088 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 1.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate

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
CHEMBL1951 P21397 Monoamine oxidase A 99.72% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.41% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.97% 86.33%
CHEMBL3194 P02766 Transthyretin 95.64% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.14% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.91% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 92.60% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.74% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.17% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.05% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.81% 99.17%
CHEMBL2581 P07339 Cathepsin D 87.65% 98.95%
CHEMBL4208 P20618 Proteasome component C5 83.76% 90.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.74% 89.34%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.01% 83.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.84% 82.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.52% 95.50%

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.
Bidens pilosa

Cross-Links

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PubChem 101701406
LOTUS LTS0195223
wikiData Q105221009