(2R)-2-[(2S)-2-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
| Internal ID | 79173fc9-ab29-4f43-9157-b87417c3021b |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > p-Dioxolo[2,3-h]coumarins |
| IUPAC Name | (2R)-2-[(2S)-2-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| SMILES (Canonical) | CC1CC(OC1=O)CC(C)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H](OC1=O)C[C@@](C)([C@H]2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O |
| InChI | InChI=1S/C19H20O7/c1-10-7-12(24-18(10)21)8-19(2,22)14-9-23-13-5-3-11-4-6-15(20)26-16(11)17(13)25-14/h3-6,10,12,14,22H,7-9H2,1-2H3/t10-,12+,14-,19+/m1/s1 |
| InChI Key | OXBZEUQGKLXVSR-XUSNKTDGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O7 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(2S)-2-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/2dc54c80-8398-11ee-a807-055ab2b625d1.jpg "2D Structure of (2R)-2-[(2S)-2-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.61% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.65% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.26% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.54% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.77% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.46% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.00% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.65% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
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.
| Clausena excavata |
| Murraya koenigii |
| PubChem | 162898343 |
| LOTUS | LTS0136200 |
| wikiData | Q105202485 |