(2S,3R,3aR,5R)-2-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
| Internal ID | 63320437-20ca-47bc-b457-db7a2e03d709 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (2S,3R,3aR,5R)-2-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one |
| SMILES (Canonical) | CC1C(OC2=CC(=O)C(CC12CC=C)OC)CC3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | C[C@H]1[C@@H](OC2=CC(=O)[C@@H](C[C@]12CC=C)OC)CC3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C21H24O5/c1-4-7-21-11-19(23-3)15(22)10-20(21)26-17(13(21)2)8-14-5-6-16-18(9-14)25-12-24-16/h4-6,9-10,13,17,19H,1,7-8,11-12H2,2-3H3/t13-,17-,19+,21+/m0/s1 |
| InChI Key | UECRXYJPHAONDL-ZDWFJGAWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 3.90 |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.35% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.74% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.27% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.82% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.67% | 93.40% |
| CHEMBL240 | Q12809 | HERG | 92.13% | 89.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.32% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.80% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.43% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.50% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.95% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.98% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.41% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.86% | 89.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 83.74% | 97.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.26% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.03% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.11% | 89.50% |
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.
| Ocotea porosa |
| PubChem | 162930849 |
| LOTUS | LTS0212294 |
| wikiData | Q105270796 |