2''-O-beta-D-glucosylisoscoparin
| Internal ID | 02bf322f-45c7-4556-b4d4-6c0099bec269 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| InChI | InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1 |
| InChI Key | AQQFWSYLUDMDBP-ODEMIOGVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O16 |
| Molecular Weight | 624.50 g/mol |
| Exact Mass | 624.16903493 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | -1.40 |
| Isoscoparin-2''O-glucoside |
| Isoscoparin-2''-Beta-D-glucopyranoside |
| 2''-O-beta-D-glucosylisoscoparin |
| Isoscoparin-2"-beta-D-glucopyranoside |
| Isoscoparin-2 inverted exclamation marka inverted exclamation markaO-glucoside |
| Isoscoparin 2''-O-glucoside |
| Isoscoparin-2????O-glucoside |
| CHEBI:75518 |
| DTXSID701311330 |
| HY-N5141 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 99.59% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.06% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.78% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.09% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.90% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.35% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.03% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.01% | 96.21% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.25% | 86.92% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.51% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.41% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.64% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.91% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.64% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.05% | 97.36% |
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.
| Alliaria petiolata |
| Oryza sativa |
| PubChem | 72193659 |
| LOTUS | LTS0046106 |
| wikiData | Q27145371 |