(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
| Internal ID | 59805231-4d59-44a5-9a7c-536880ce2e92 |
| Taxonomy | Lignans, neolignans and related compounds > Coumarinolignans |
| IUPAC Name | (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2C(OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)[C@H]2C(OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O |
| InChI | InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-19-14(25-2)8-11-4-6-16(23)27-18(11)20(19)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15?,17-/m0/s1 |
| InChI Key | XGADTAYOFHOFIW-LWKPJOBUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O8 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/3c0fc460-8537-11ee-9967-af514e6b5f6d.jpg "2D Structure of (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-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 | 98.61% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.93% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.77% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.54% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.47% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.03% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.60% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.09% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.79% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.21% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.03% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.83% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.12% | 94.73% |
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.
| Amaroria soulameoides |
| Cleome viscosa |
| Diatenopteryx sorbifolia |
| Erycibe obtusifolia |
| Hyoscyamus niger |
| Quassia undulata |
| PubChem | 5315965 |
| LOTUS | LTS0119686 |
| wikiData | Q105327457 |