(3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3-hydroxy-3,4-dimethyloxolan-2-one
| Internal ID | 4da72fb4-fa60-47b1-bf4a-4f9fcb4316be |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3-hydroxy-3,4-dimethyloxolan-2-one |
| SMILES (Canonical) | CC1C(OC(=O)C1(C)O)C2=CC3=C(C=C2)OCO3 |
| SMILES (Isomeric) | C[C@@H]1[C@H](OC(=O)[C@]1(C)O)C2=CC3=C(C=C2)OCO3 |
| InChI | InChI=1S/C13H14O5/c1-7-11(18-12(14)13(7,2)15)8-3-4-9-10(5-8)17-6-16-9/h3-5,7,11,15H,6H2,1-2H3/t7-,11+,13-/m1/s1 |
| InChI Key | CNBQNZOTMCKDIM-BITCUVMXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H14O5 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
| 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 | 97.70% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.87% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.33% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.65% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.60% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.91% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.81% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.60% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.78% | 92.51% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.71% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.68% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.19% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
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.
| Nicotiana tabacum |
| PubChem | 57337912 |
| LOTUS | LTS0248616 |
| wikiData | Q104965582 |