[(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate
| Internal ID | ca1f51a9-4467-4588-a35e-8720d3aec28d |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | [(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate |
| SMILES (Canonical) | CC(C(C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC4=C(C=C3)OCO4)C(=O)C |
| SMILES (Isomeric) | C[C@@H]([C@@H](C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC4=C(C=C3)OCO4)C(=O)C |
| InChI | InChI=1S/C20H18O7/c1-11(12(2)21)19(13-3-5-15-17(7-13)25-9-23-15)27-20(22)14-4-6-16-18(8-14)26-10-24-16/h3-8,11,19H,9-10H2,1-2H3/t11-,19+/m1/s1 |
| InChI Key | NYJDPARBGPGZBE-WYRIXSBYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O7 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1s2s-1-13-benzodioxol-5-yl-2-methyl-3-oxobutyl-13-benzodioxole-5-carboxylate.jpg "2D Structure of [(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 98.01% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.83% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.47% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.35% | 94.73% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.97% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.89% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.71% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.52% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.63% | 85.30% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.75% | 80.96% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.96% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.52% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.33% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.80% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.57% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.23% | 100.00% |
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.
| Machilus zuihoensis |
| PubChem | 162973074 |
| LOTUS | LTS0237835 |
| wikiData | Q105187526 |