[(2R,3R)-5-[(1R)-1-(3-methylbutanoyloxy)ethyl]-2-(3-oxoprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-3-yl] 3-methylbutanoate
| Internal ID | ba350e0d-0958-4ba7-b148-197a7b9af75d |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | [(2R,3R)-5-[(1R)-1-(3-methylbutanoyloxy)ethyl]-2-(3-oxoprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-3-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C(OC2=C1C=C(C=C2)C(C)OC(=O)CC(C)C)C(=C)C=O |
| SMILES (Isomeric) | C[C@H](C1=CC2=C(C=C1)O[C@@H]([C@@H]2OC(=O)CC(C)C)C(=C)C=O)OC(=O)CC(C)C |
| InChI | InChI=1S/C23H30O6/c1-13(2)9-20(25)27-16(6)17-7-8-19-18(11-17)23(22(28-19)15(5)12-24)29-21(26)10-14(3)4/h7-8,11-14,16,22-23H,5,9-10H2,1-4,6H3/t16-,22-,23-/m1/s1 |
| InChI Key | HVERHDCDLKVVMD-ZGNKEGEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O6 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(2R,3R)-5-[(1R)-1-(3-methylbutanoyloxy)ethyl]-2-(3-oxoprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-3-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3ead9960-8550-11ee-960f-d5a9221f18b8.jpg "2D Structure of [(2R,3R)-5-[(1R)-1-(3-methylbutanoyloxy)ethyl]-2-(3-oxoprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-3-yl] 3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.56% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.65% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.49% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.64% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.83% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.96% | 94.80% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.94% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.84% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.83% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.27% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.89% | 89.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.24% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.14% | 95.71% |
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.
| Minuria leptophylla |
| PubChem | 163036352 |
| LOTUS | LTS0204651 |
| wikiData | Q105034201 |