[1-(7-Methoxy-1,3-benzodioxol-5-yl)-1-(3-methylbut-2-enoyloxy)propan-2-yl] 2,3-dimethyloxirane-2-carboxylate
| Internal ID | c0b85529-e38d-41fd-b44c-280620604683 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | [1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methylbut-2-enoyloxy)propan-2-yl] 2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC(C)C(C2=CC3=C(C(=C2)OC)OCO3)OC(=O)C=C(C)C |
| SMILES (Isomeric) | CC1C(O1)(C)C(=O)OC(C)C(C2=CC3=C(C(=C2)OC)OCO3)OC(=O)C=C(C)C |
| InChI | InChI=1S/C21H26O8/c1-11(2)7-17(22)28-18(12(3)27-20(23)21(5)13(4)29-21)14-8-15(24-6)19-16(9-14)25-10-26-19/h7-9,12-13,18H,10H2,1-6H3 |
| InChI Key | FSFPOSDJMISFON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O8 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [1-(7-Methoxy-1,3-benzodioxol-5-yl)-1-(3-methylbut-2-enoyloxy)propan-2-yl] 2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1de33250-85bf-11ee-a9cb-3fd557206acc.jpg "2D Structure of [1-(7-Methoxy-1,3-benzodioxol-5-yl)-1-(3-methylbut-2-enoyloxy)propan-2-yl] 2,3-dimethyloxirane-2-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.08% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.62% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.98% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.89% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.00% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.35% | 89.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.49% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.20% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.73% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.28% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.96% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.40% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.33% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.07% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.81% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.66% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.17% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.92% | 96.61% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.73% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.84% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.46% | 89.62% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.20% | 95.92% |
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.
| Thapsia transtagana |
| PubChem | 162924008 |
| LOTUS | LTS0056438 |
| wikiData | Q105000612 |