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3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

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 12211f8a-cb5d-4a86-bb7f-aafda33a78a5
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H50O25/c1-10-21(44)25(48)29(52)36(57-10)56-9-19-23(46)27(50)30(53)38(62-19)59-13-6-16(43)20-17(7-13)60-34(12-3-4-14(41)15(42)5-12)35(24(20)47)64-37-32(55)28(51)33(11(2)58-37)63-39-31(54)26(49)22(45)18(8-40)61-39/h3-7,10-11,18-19,21-23,25-33,36-46,48-55H,8-9H2,1-2H3/t10-,11-,18+,19+,21-,22+,23+,25-,26-,27-,28-,29-,30+,31+,32-,33-,36+,37-,38+,39-/m0/s1
InChI Key QLLBJLPRDZPFEQ-GXZFEBORSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O25
Molecular Weight 918.80 g/mol
Exact Mass 918.26411708 g/mol
Topological Polar Surface Area (TPSA) 404.00 Ų
XlogP -4.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

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 99.69% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.54% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.46% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.12% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.44% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.09% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.97% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 93.65% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.51% 86.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.39% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.76% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.37% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.84% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.23% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.28% 97.36%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.95% 95.78%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.77% 80.78%
CHEMBL4208 P20618 Proteasome component C5 81.42% 90.00%
CHEMBL3194 P02766 Transthyretin 80.34% 90.71%

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.
Myrsine africana

Cross-Links

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PubChem 162821271
LOTUS LTS0033948
wikiData Q105223648