5-[3-(3,5-Dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol

Details

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Internal ID 3a0eb638-7ed1-4bfe-b62b-dd7a1e0d8207
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 5-[3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol
SMILES (Canonical) C1=CC(=CC=C1C=CC2=C3C(=CC4=C2C(C(O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)OC(=C3C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O
SMILES (Isomeric) C1=CC(=CC=C1C=CC2=C3C(=CC4=C2C(C(O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)OC(=C3C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O
InChI InChI=1S/C42H30O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37,41,43-49H
InChI Key ACOXDKFRPTWIFQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H30O9
Molecular Weight 678.70 g/mol
Exact Mass 678.18898253 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 8.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[3-(3,5-Dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol

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 97.48% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.24% 89.00%
CHEMBL242 Q92731 Estrogen receptor beta 95.14% 98.35%
CHEMBL3194 P02766 Transthyretin 93.80% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.67% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.93% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 89.91% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.62% 95.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.57% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.47% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.64% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.49% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.89% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.82% 86.92%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.15% 83.10%

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.
Vitis amurensis

Cross-Links

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PubChem 85228973
LOTUS LTS0131243
wikiData Q104909220