5-[(2S,3S)-4-[(2R,3S,5S,6S)-5-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

Details

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Internal ID ac21737c-a67e-4b00-95d7-3357863044cf
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 5-[(2S,3S)-4-[(2R,3S,5S,6S)-5-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILES (Canonical) C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC4=C2C(C(O4)C5=CC=C(C=C5)O)C6=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC4=C2[C@@H]([C@@H](O4)C5=CC=C(C=C5)O)C6=C7[C@@H]([C@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
InChI InChI=1S/C56H42O12/c57-34-10-1-28(2-11-34)3-18-43-50-46(67-54(29-4-12-35(58)13-5-29)48(50)32-19-38(61)23-39(62)20-32)27-47-51(43)53(56(68-47)31-8-16-37(60)17-9-31)44-25-42(65)26-45-52(44)49(33-21-40(63)24-41(64)22-33)55(66-45)30-6-14-36(59)15-7-30/h1-27,48-49,53-65H/b18-3+/t48-,49-,53-,54+,55+,56-/m0/s1
InChI Key GLQOGVYZTTVYKZ-JZBISYIQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H42O12
Molecular Weight 906.90 g/mol
Exact Mass 906.26762677 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 10.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[(2S,3S)-4-[(2R,3S,5S,6S)-5-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-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 97.74% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.74% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.64% 89.00%
CHEMBL3194 P02766 Transthyretin 89.09% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 84.68% 94.73%
CHEMBL242 Q92731 Estrogen receptor beta 84.66% 98.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.61% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 84.17% 83.82%
CHEMBL2581 P07339 Cathepsin D 83.11% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.05% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.30% 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.
Vitis amurensis

Cross-Links

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PubChem 162880728
LOTUS LTS0078865
wikiData Q105011175