9-methoxy-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
| Internal ID | 562504ff-5257-418d-a9c4-eb0e254eb3e3 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 9-methoxy-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one |
| SMILES (Canonical) | COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| InChI | InChI=1S/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3/t15-,18-,19+,20-,23-/m1/s1 |
| InChI Key | OJVQRMQOMTVQTL-BSTKLLGTSA-N |
| Popularity | 0 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 9-methoxy-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/3fa22150-8584-11ee-acff-a5db45960fcd.jpg "2D Structure of 9-methoxy-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-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 | 99.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.72% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.17% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.80% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.70% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.48% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.34% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.10% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.60% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.56% | 95.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.51% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.14% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.97% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.71% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.47% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.26% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.95% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.58% | 89.62% |
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.
| Beta vulgaris |
| Salvia miltiorrhiza |
| PubChem | 10435021 |
| LOTUS | LTS0183334 |
| wikiData | Q105210368 |