2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

Details

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Internal ID 8af9260c-4bf0-4ac6-a67a-655bb5905e07
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)51-24-9-15-18(41)10-22(45)27(35(15)53-33(24)12-1-3-16(39)19(42)5-12)28-26-21(44)7-14(38)8-23(26)50-34(30(28)47)13-2-4-17(40)20(43)6-13/h1-8,10,24-25,28-34,36-49H,9,11H2
InChI Key IJOGCYCDAZWSPD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O17
Molecular Weight 740.70 g/mol
Exact Mass 740.19524968 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP 0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

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 99.77% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.48% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 97.54% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.53% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.52% 97.09%
CHEMBL233 P35372 Mu opioid receptor 89.16% 97.93%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 88.87% 96.37%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.97% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.96% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.87% 99.17%
CHEMBL4208 P20618 Proteasome component C5 85.24% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 84.94% 94.73%
CHEMBL2581 P07339 Cathepsin D 84.55% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.32% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.95% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.73% 95.56%
CHEMBL3194 P02766 Transthyretin 82.57% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.05% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.43% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.57% 97.33%

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.
Chrysophyllum perpulchrum
Potentilla longifolia

Cross-Links

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PubChem 14104296
LOTUS LTS0093979
wikiData Q105114037