[(8R,9S)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
| Internal ID | d62fab79-8f3f-4207-93aa-df1b78228cad |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins |
| IUPAC Name | [(8R,9S)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C(=CC)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1[C@@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C(=C\C)/C |
| InChI | InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m0/s1 |
| InChI Key | RVGGCRQPGKFZDS-HBHSZDAZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H26O7 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 4.30 |
| 2607-56-9 |
![2D Structure of [(8R,9S)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/7a781a30-8721-11ee-96ce-55fabda07237.jpg "2D Structure of [(8R,9S)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.64% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.79% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.23% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.04% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.82% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.46% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.94% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.82% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.16% | 99.17% |
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.
| Angelica archangelica |
| Angelica keiskei |
| Angelica komarovii |
| PubChem | 133562226 |
| LOTUS | LTS0130539 |
| wikiData | Q104392901 |