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

Details

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Internal ID be29eeee-30cd-4283-af36-c9a462905391
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4OC)O)O)C5=CC=C(C=C5)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]2OC3=C(OC4=C(C3=O)C(=CC(=C4OC)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
InChI InChI=1S/C28H32O16/c1-9-16(33)19(36)21(38)27(40-9)44-26-20(37)17(34)14(8-29)41-28(26)43-25-18(35)15-12(31)7-13(32)23(39-2)24(15)42-22(25)10-3-5-11(30)6-4-10/h3-7,9,14,16-17,19-21,26-34,36-38H,8H2,1-2H3/t9-,14+,16-,17+,19+,20-,21+,26+,27+,28-/m0/s1
InChI Key RNVUYGCIXHSVLD-IQBOEBEZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H32O16
Molecular Weight 624.50 g/mol
Exact Mass 624.16903493 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP -0.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-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 99.65% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.44% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.27% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.06% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.47% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.63% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 90.32% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.52% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.63% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 86.06% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.73% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.41% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.63% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.42% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.29% 93.10%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.71% 97.36%
CHEMBL242 Q92731 Estrogen receptor beta 81.40% 98.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.73% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.67% 96.00%

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.
Crataegus monogyna
Ongokea gore

Cross-Links

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PubChem 162884691
LOTUS LTS0217295
wikiData Q105142872