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3-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)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 b5b0b725-9d3a-4a84-a736-e6005e35d341
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)CO)O)O)O)O
InChI InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,12-13H2,1-4H3
InChI Key NLVBYGTTYRFJKH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O20
Molecular Weight 838.80 g/mol
Exact Mass 838.28954398 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP 0.10

Synonyms

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FT-0697641

2D Structure

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2D Structure of 3-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)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 99.87% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.74% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.78% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.29% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.92% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.03% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 93.03% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 92.59% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.46% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.15% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.55% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.53% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.29% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.65% 86.92%
CHEMBL4208 P20618 Proteasome component C5 84.17% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.10% 92.94%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.73% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.05% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.43% 97.36%

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.
Epimedium sagittatum
Vancouveria hexandra

Cross-Links

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PubChem 14583582
LOTUS LTS0218580
wikiData Q105181587