(2R,3S,3aS,7aS)-7a-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one
| Internal ID | 6d8ebef0-e45c-4626-82a0-c543404fe4ed |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (2R,3S,3aS,7aS)-7a-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one |
| SMILES (Canonical) | CC1C(OC2(C1(CC=CC2=O)CC=C)O)C3=CC4=C(C(=C3)OC)OCO4 |
| SMILES (Isomeric) | C[C@@H]1[C@@H](O[C@]2([C@]1(CC=CC2=O)CC=C)O)C3=CC4=C(C(=C3)OC)OCO4 |
| InChI | InChI=1S/C20H22O6/c1-4-7-19-8-5-6-16(21)20(19,22)26-17(12(19)2)13-9-14(23-3)18-15(10-13)24-11-25-18/h4-6,9-10,12,17,22H,1,7-8,11H2,2-3H3/t12-,17-,19+,20-/m1/s1 |
| InChI Key | HTUFIRVLLOKSRI-HINUTXJASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 2.90 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.84% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.70% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.05% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.58% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.08% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.35% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.04% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.63% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.15% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.65% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.97% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.50% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.16% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.95% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.09% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.42% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.19% | 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.
| Aniba ferrea |
| PubChem | 162907250 |
| LOTUS | LTS0109233 |
| wikiData | Q105033607 |