5-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-3-yl]benzene-1,3-diol
Internal ID | b91d7a5e-f2b2-43b8-ace6-a0fd5730c851 |
Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
IUPAC Name | 5-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol |
SMILES (Canonical) | C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)C=CC4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC(=C9C(C(OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O |
SMILES (Isomeric) | C1=CC(=CC=C1[C@H]2[C@@H](C3=C(O2)C=CC(=C3)/C=C/C4=C5[C@H]([C@@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC(=C9[C@H]([C@@H](OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O |
InChI | InChI=1S/C56H42O12/c57-36-10-4-29(5-11-36)54-49(35-23-45(65)53-47(24-35)67-56(31-8-14-38(59)15-9-31)52(53)34-21-41(62)26-42(63)22-34)44-17-28(2-16-46(44)66-54)1-3-32-18-43(64)27-48-50(32)51(33-19-39(60)25-40(61)20-33)55(68-48)30-6-12-37(58)13-7-30/h1-27,49,51-52,54-65H/b3-1+/t49-,51-,52-,54+,55+,56+/m1/s1 |
InChI Key | SPRFPODGXUUTIB-APEUUSFDSA-N |
Popularity | 0 references in papers |
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 |
DTXSID601029954 |
Q7937133 |
5-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-3-yl]benzene-1,3-diol |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 99.18% | 91.11% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.80% | 83.82% |
CHEMBL3194 | P02766 | Transthyretin | 95.69% | 90.71% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 91.52% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.71% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.14% | 89.63% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.39% | 94.73% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.80% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.65% | 99.15% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.06% | 94.45% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.21% | 91.71% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 81.91% | 98.35% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.37% | 93.40% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.20% | 99.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.39% | 96.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.34% | 96.00% |
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.
To see more specific details click the taxa you are interested in.
Vitis coignetiae |
Vitis vinifera |
PubChem | 16133855 |
LOTUS | LTS0256771 |
wikiData | Q7937133 |