(2R,3R,3aR,5S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
| Internal ID | ba199ab5-99dc-451c-9f51-e82e99e17000 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (2R,3R,3aR,5S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one |
| SMILES (Canonical) | CC1C(OC2=C(C(=O)C(CC12CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | C[C@H]1[C@@H](OC2=C(C(=O)[C@H](C[C@]12CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C21H24O6/c1-5-8-21-10-16(23-3)17(22)19(24-4)20(21)27-18(12(21)2)13-6-7-14-15(9-13)26-11-25-14/h5-7,9,12,16,18H,1,8,10-11H2,2-4H3/t12-,16-,18+,21+/m0/s1 |
| InChI Key | SSPDVRMNHFFRCE-VLTYUJECSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 3.60 |
| 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 | 98.46% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 97.67% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.53% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.29% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.49% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.98% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.15% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.55% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.39% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.25% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.80% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.17% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.42% | 89.00% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 85.78% | 95.55% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.62% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.19% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.20% | 97.05% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.78% | 96.00% |
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.
| Aniba ferrea |
| PubChem | 162990818 |
| LOTUS | LTS0231954 |
| wikiData | Q105259809 |