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Gnemonoside A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d730374f-baa8-4496-a056-e3c3bc3602b2
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (2S,3R,4S,5S,6R)-2-[4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=CC(=C6)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=CC(=C6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-24-7-3-18(4-8-24)1-2-19-11-26(45)31-27(12-19)54-38(30(31)21-13-22(43)15-23(44)14-21)20-5-9-25(10-6-20)53-40-37(51)35(49)33(47)29(17-42)56-40/h1-15,28-30,32-51H,16-17H2/b2-1+/t28-,29-,30+,32-,33-,34+,35+,36-,37-,38-,39-,40-/m1/s1
InChI Key HJTMMHOPYFZLPA-VVCRPAOZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C40H42O16
Molecular Weight 778.70 g/mol
Exact Mass 778.24728525 g/mol
Topological Polar Surface Area (TPSA) 269.00 Ų
XlogP 1.80

Synonyms

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SCHEMBL2639333
CHEMBL3331582
(2S,3R,4S,5S,6R)-2-[4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2D Structure

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2D Structure of Gnemonoside A

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 99.56% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.66% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 95.41% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.38% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.15% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 91.82% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.51% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.42% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.09% 99.17%
CHEMBL3194 P02766 Transthyretin 90.75% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.00% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.96% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.83% 99.15%
CHEMBL4208 P20618 Proteasome component C5 86.21% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.80% 86.33%
CHEMBL2581 P07339 Cathepsin D 84.77% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.01% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.65% 97.36%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.14% 91.71%

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.
Gnetum gnemon

Cross-Links

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PubChem 21633858
LOTUS LTS0194050
wikiData Q105029448