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3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-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 2b02f9b5-2513-4569-9006-37bf971707a8
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC(=C(C=C6)O)O)O)O)O)C)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](O[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC(=C(C=C6)O)O)O)O)O)C)O)O)O)O
InChI InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3/t10-,11+,18-,20+,21+,22-,24+,25+,26-,27-,28-,30+,32-,33+,34+/m1/s1
InChI Key NMGVHLDIHNFGQB-ONDXUVFZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O20
Molecular Weight 770.70 g/mol
Exact Mass 770.22694372 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-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 99.73% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.28% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.65% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.57% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.42% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.97% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.94% 94.00%
CHEMBL2581 P07339 Cathepsin D 95.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.66% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.90% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.29% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.65% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.10% 97.36%
CHEMBL4208 P20618 Proteasome component C5 86.38% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.12% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.49% 97.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.99% 95.64%
CHEMBL1907 P15144 Aminopeptidase N 82.24% 93.31%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.56% 86.92%

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.
Rhamnus cathartica
Rhamnus disperma

Cross-Links

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PubChem 162861705
LOTUS LTS0217989
wikiData Q105181776