5,7-Dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

Details

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Internal ID 59fa4d43-da64-4323-8a45-68dade850aba
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-12(31)5-10(29)6-14(16)40-24(25)9-2-3-11(30)13(4-9)41-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
InChI Key HQDURBOTRVCWOY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H30O16
Molecular Weight 610.50 g/mol
Exact Mass 610.15338487 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP -0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,7-Dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3,4,5-trihydroxy-6-methyloxan-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 98.95% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.58% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.91% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.22% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.46% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.58% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.76% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.68% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.35% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.09% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.49% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.95% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.26% 95.78%
CHEMBL3194 P02766 Transthyretin 86.62% 90.71%
CHEMBL220 P22303 Acetylcholinesterase 85.15% 94.45%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.21% 95.64%
CHEMBL4208 P20618 Proteasome component C5 81.62% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.52% 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 seguinii

Cross-Links

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PubChem 74978221
LOTUS LTS0079904
wikiData Q105032203