[6-[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(2,5-dihydroxyphenyl)prop-2-enoate

Details

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Internal ID 892ac618-925c-4c67-91e7-467b53ca4269
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(2,5-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=C(C=CC(=C6)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=C(C=CC(=C6)O)O)O)O)O)O
InChI InChI=1S/C36H36O19/c37-12-22-26(44)30(48)34(55-35-31(49)29(47)27(45)23(53-35)13-50-24(43)8-3-15-9-17(39)6-7-19(15)41)36(52-22)54-33-28(46)25-20(42)10-18(40)11-21(25)51-32(33)14-1-4-16(38)5-2-14/h1-11,22-23,26-27,29-31,34-42,44-45,47-49H,12-13H2
InChI Key FTUTUWHHTQYLFK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O19
Molecular Weight 772.70 g/mol
Exact Mass 772.18507891 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(2,5-dihydroxyphenyl)prop-2-enoate

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 99.72% 91.11%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 98.42% 95.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.28% 89.00%
CHEMBL3194 P02766 Transthyretin 96.18% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.17% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.14% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.56% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.32% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 91.87% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 90.68% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.92% 94.00%
CHEMBL242 Q92731 Estrogen receptor beta 88.63% 98.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.58% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.37% 95.56%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 86.15% 88.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.90% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.02% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.13% 95.78%

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.
Solanum incanum

Cross-Links

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PubChem 162851818
LOTUS LTS0080341
wikiData Q105001321