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3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-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 f5e0bbef-c2dd-49b8-81da-e389a992ee6f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)C)O)O)O)C7=CC=C(C=C7)O)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)C)O)O)O)C7=CC=C(C=C7)O)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C39H52O24/c1-11-21(43)26(48)30(52)36(56-11)55-10-19-24(46)28(50)32(54)38(61-19)63-35-29(51)23(45)18(9-40)60-39(35)62-34-25(47)20-16(42)7-15(58-37-31(53)27(49)22(44)12(2)57-37)8-17(20)59-33(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-46,48-54H,9-10H2,1-2H3
InChI Key GMDZFUKVBZVTQN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H52O24
Molecular Weight 904.80 g/mol
Exact Mass 904.28485252 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -4.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-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 99.61% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.11% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.38% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.38% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 93.82% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.44% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.73% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.61% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.05% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.83% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.65% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 89.13% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.00% 97.36%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.47% 99.15%
CHEMBL4208 P20618 Proteasome component C5 85.88% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.48% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.12% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.54% 93.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.21% 95.89%

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.
Styphnolobium japonicum

Cross-Links

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PubChem 163020850
LOTUS LTS0069941
wikiData Q105011713