8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

Details

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Internal ID 5797499e-5f4d-4b3d-b808-81b4605d13ee
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
IUPAC Name 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)CO)O)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]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O
InChI InChI=1S/C27H30O16/c1-7-16(33)19(36)22(39)27(40-7)43-26-20(37)17(34)13(6-28)41-25(26)15-12(32)5-11(31)14-18(35)21(38)23(42-24(14)15)8-2-3-9(29)10(30)4-8/h2-5,7,13,16-17,19-20,22,25-34,36-39H,6H2,1H3/t7-,13+,16-,17+,19+,20-,22-,25-,26+,27-/m0/s1
InChI Key HYFIMZNIMKDHBU-HXNLMUPZSA-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) 277.00 Ų
XlogP -1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-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 99.85% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.59% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.65% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.82% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.62% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.54% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 92.79% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.24% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.61% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.38% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.81% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.08% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.98% 99.17%

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.
Eucalyptus globulus

Cross-Links

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PubChem 163060785
LOTUS LTS0118010
wikiData Q105035285