R-Viniferin

Details

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Internal ID d20ca838-7348-40a9-be43-58dbc22587b6
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 5-[4-[(Z)-2-[3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILES (Canonical) C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)C=CC4=CC5=C(C=C4)OC(C5C6=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=C1C2C(C3=C(C=C(C=C3O2)O)/C=C\C4=CC5=C(C=C4)OC(C5C6=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
InChI InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1-
InChI Key WZKKRZSJTLGPHH-IWQZZHSRSA-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 R-Viniferin

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 98.96% 91.11%
CHEMBL3194 P02766 Transthyretin 92.87% 90.71%
CHEMBL242 Q92731 Estrogen receptor beta 90.97% 98.35%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.15% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.32% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.33% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.28% 99.15%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.15% 93.40%
CHEMBL3401 O75469 Pregnane X receptor 86.06% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.31% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.15% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.13% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 83.09% 91.49%
CHEMBL4040 P28482 MAP kinase ERK2 81.75% 83.82%
CHEMBL2581 P07339 Cathepsin D 81.64% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.74% 99.17%

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.
Iris halophila

Cross-Links

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PubChem 131753096
LOTUS LTS0143428
wikiData Q105323274