[(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] (2R,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate
| Internal ID | 04597d77-13ac-4067-9220-cc80d752dd18 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] (2R,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC(C)C(C)(C(=O)OC(C)C(C1=CC2=C(C(=C1)OC)OCO2)OC(=O)C(=CC)C)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H](C)[C@](C)(C(=O)O[C@@H](C)[C@H](C1=CC2=C(C(=C1)OC)OCO2)OC(=O)/C(=C\C)/C)O |
| InChI | InChI=1S/C26H34O10/c1-9-14(3)23(27)35-17(6)26(7,30)25(29)34-16(5)21(36-24(28)15(4)10-2)18-11-19(31-8)22-20(12-18)32-13-33-22/h9-12,16-17,21,30H,13H2,1-8H3/b14-9-,15-10-/t16-,17-,21+,26+/m0/s1 |
| InChI Key | GWGKUNRASDCVQT-KKVNLTLCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O10 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] (2R,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3db1ac40-8763-11ee-9696-613a8d715d9d.jpg "2D Structure of [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] (2R,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate")
| 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 | 97.49% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.09% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.80% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.24% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.43% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.59% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.58% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.48% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.07% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.71% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.23% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.11% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.56% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.54% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.16% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.09% | 98.95% |
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.
| There are no matching plants. |
| PubChem | 162990554 |
| LOTUS | LTS0084433 |
| wikiData | Q105022335 |