3-(1,3-benzodioxol-5-yl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 9df8831a-fbdb-4e10-9d2f-fcfeb21f8304 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O11/c1-29-15-5-11-14(6-17(15)33-23-22(28)21(27)20(26)18(7-24)34-23)30-8-12(19(11)25)10-2-3-13-16(4-10)32-9-31-13/h2-6,8,18,20-24,26-28H,7,9H2,1H3/t18-,20-,21+,22+,23-/m1/s1 |
| InChI Key | CJHLOIVYCZZNBR-LFDQFFAPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H22O11 |
| Molecular Weight | 474.40 g/mol |
| Exact Mass | 474.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of 3-(1,3-benzodioxol-5-yl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/cfe9d880-85d3-11ee-9810-6dde4b9d533a.jpg "2D Structure of 3-(1,3-benzodioxol-5-yl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-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 | 98.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.51% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.23% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.43% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.67% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.04% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.15% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.89% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.74% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 87.90% | 92.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.78% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.55% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.33% | 99.17% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.73% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.95% | 97.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.60% | 82.67% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.95% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.79% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.43% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.80% | 100.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.48% | 90.95% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.43% | 95.53% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.14% | 97.14% |
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.
| Retama sphaerocarpa |
| PubChem | 162948131 |
| LOTUS | LTS0056791 |
| wikiData | Q104961139 |