Acetic acid (2S,3R)-8-hydroxy-2,3,9-trimethyl-4-oxo-2,3-dihydro-4H-furo[3,2-c]chromen-3-ylmethyl ester
| Internal ID | 9d22c956-b95d-4824-ab78-0ecf99261450 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins |
| IUPAC Name | [(2S,3R)-8-hydroxy-2,3,9-trimethyl-4-oxo-2H-furo[3,2-c]chromen-3-yl]methyl acetate |
| SMILES (Canonical) | CC1C(C2=C(O1)C3=C(C=CC(=C3C)O)OC2=O)(C)COC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@@](C2=C(O1)C3=C(C=CC(=C3C)O)OC2=O)(C)COC(=O)C |
| InChI | InChI=1S/C17H18O6/c1-8-11(19)5-6-12-13(8)15-14(16(20)23-12)17(4,9(2)22-15)7-21-10(3)18/h5-6,9,19H,7H2,1-4H3/t9-,17+/m0/s1 |
| InChI Key | JOKCBIMYYFXQLD-HUTHGQBESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H18O6 |
| Molecular Weight | 318.32 g/mol |
| Exact Mass | 318.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.30 |
| BDBM50148881 |
| Acetic acid (2S,3R)-8-hydroxy-2,3,9-trimethyl-4-oxo-2,3-dihydro-4H-furo[3,2-c]chromen-3-ylmethyl ester |
![2D Structure of Acetic acid (2S,3R)-8-hydroxy-2,3,9-trimethyl-4-oxo-2,3-dihydro-4H-furo[3,2-c]chromen-3-ylmethyl ester](https://plantaedb.com/storage/docs/compounds/2023/11/fa110f50-8648-11ee-8b8a-0b8e48adae36.jpg "2D Structure of Acetic acid (2S,3R)-8-hydroxy-2,3,9-trimethyl-4-oxo-2,3-dihydro-4H-furo[3,2-c]chromen-3-ylmethyl ester")
| 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 | 98.16% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.90% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.81% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.75% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.75% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.11% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.82% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.70% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.29% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.27% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.93% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.59% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.87% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.43% | 93.56% |
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.
| Glaucidium palmatum |
| PubChem | 44347272 |
| LOTUS | LTS0190013 |
| wikiData | Q105132375 |