Neobignonoside
| Internal ID | ca1393ce-7981-4bdd-aef6-673f10447fc8 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
| SMILES (Canonical) | C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O |
| InChI | InChI=1S/C28H24O13/c29-14-4-1-12(2-5-14)27(37)38-11-22-24(34)25(35)26(36)28(41-22)39-15-8-18(32)23-19(33)10-20(40-21(23)9-15)13-3-6-16(30)17(31)7-13/h1-10,22,24-26,28-32,34-36H,11H2 |
| InChI Key | YGPSUFGQACOQSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24O13 |
| Molecular Weight | 568.50 g/mol |
| Exact Mass | 568.12169082 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 1.80 |
| CHEBI:169483 |
| [6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.38% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.16% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.57% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.03% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.73% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.66% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.25% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.31% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.06% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.55% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.46% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.14% | 95.78% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.12% | 83.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.06% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.46% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.06% | 92.50% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 83.36% | 96.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.34% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.18% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.38% | 83.57% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 81.13% | 89.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.87% | 93.04% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.56% | 80.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.41% | 86.92% |
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.
| Vitex agnus-castus |
| PubChem | 12305632 |
| LOTUS | LTS0098108 |
| wikiData | Q105348211 |