2-Butenoic acid, 3-methyl-, 9,10-dihydro-10-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-ba(2)]dipyran-9-yl ester, cis-
| Internal ID | 15781c8a-66c0-4b7f-9696-3f521fbe0b5d |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | [(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O)C |
| SMILES (Isomeric) | CC(=CC(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O)C |
| InChI | InChI=1S/C19H20O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-9,16,18,22H,1-4H3/t16-,18-/m0/s1 |
| InChI Key | CLVZIESVQOWZKS-WMZOPIPTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H20O6 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.80 |
| 2-Butenoic acid, 3-methyl-, 9,10-dihydro-10-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, cis- |
| 72463-78-6 |
![2D Structure of 2-Butenoic acid, 3-methyl-, 9,10-dihydro-10-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-ba(2)]dipyran-9-yl ester, cis-](https://plantaedb.com/storage/docs/compounds/2023/11/f79b3d20-842a-11ee-8f89-bbd2c4a1e8b5.jpg "2D Structure of 2-Butenoic acid, 3-methyl-, 9,10-dihydro-10-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-ba(2)]dipyran-9-yl ester, cis-")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.68% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.67% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.84% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.67% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.69% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.78% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.69% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.68% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.61% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.64% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.43% | 86.33% |
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.
| Peucedanum japonicum |
| PubChem | 162927134 |
| LOTUS | LTS0122960 |
| wikiData | Q104964023 |