5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 73886c7d-35d1-4ac4-974f-5cc699f91713 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O |
| InChI | InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17+,19-,20-,22+/m0/s1 |
| InChI Key | CNOURESJATUGPN-STHNKMCASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O11 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/f3236430-835e-11ee-88a3-751ae72c5d2e.jpg "2D Structure of 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one")
| 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 | 98.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.84% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.41% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.32% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.38% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.71% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.49% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.21% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.95% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.62% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.37% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.23% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.58% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.27% | 99.15% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.89% | 95.83% |
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.
| Dalbergia volubilis |
| Iris crocea |
| Iris japonica |
| Iris spuria |
| Iris spuria subsp. carthaliniae |
| Pueraria montana var. lobata |
| Styphnolobium japonicum |
| PubChem | 154497558 |
| LOTUS | LTS0253414 |
| wikiData | Q104966181 |