cis-Vitisin B
| Internal ID | 18b18da7-1b5e-425a-9074-f7c2ce73a4a2 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 5-[(2S,3S)-4-[(Z)-2-[(2R,3R)-3-[(2S,3S)-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=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C\C4=CC5=C(C=C4)O[C@H]([C@@H]5C6=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/c57-35-10-4-29(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-/t50-,51-,52-,54+,55+,56-/m0/s1 |
| InChI Key | WZKKRZSJTLGPHH-PORLPBCUSA-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 |
| AKOS040763308 |
| 142507-86-6 |
| 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 | 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% |
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 | 163193967 |
| LOTUS | LTS0114930 |
| wikiData | Q105323278 |