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5,7-Dihydroxy-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2-[4-hydroxy-3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-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 b554738e-ee3d-44d8-b51f-110d70cc69f1
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 5,7-dihydroxy-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2-[4-hydroxy-3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C(=C6)OC7C(C(C(C(O7)CO)O)O)O)O)OC)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C(=C6)OC7C(C(C(C(O7)CO)O)O)O)O)OC)CO)O)O)O
InChI InChI=1S/C40H52O26/c1-10-21(45)26(50)29(53)37(58-10)64-34-19(9-42)63-40(36(32(34)56)66-38-30(54)27(51)22(46)11(2)59-38)65-35-25(49)20-14(44)6-13(43)7-15(20)60-33(35)12-4-16(57-3)23(47)17(5-12)61-39-31(55)28(52)24(48)18(8-41)62-39/h4-7,10-11,18-19,21-22,24,26-32,34,36-48,50-56H,8-9H2,1-3H3
InChI Key WKBRLTOFJJHDOP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H52O26
Molecular Weight 948.80 g/mol
Exact Mass 948.27468176 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -4.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,7-Dihydroxy-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2-[4-hydroxy-3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-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 99.46% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.07% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.83% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.17% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.25% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.84% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.54% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.64% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.56% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.27% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.39% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.66% 95.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.07% 92.94%
CHEMBL3194 P02766 Transthyretin 84.68% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.10% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.93% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.88% 86.92%
CHEMBL4208 P20618 Proteasome component C5 81.50% 90.00%

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.
Ajuga integrifolia

Cross-Links

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PubChem 163012566
LOTUS LTS0152774
wikiData Q105307188