2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one
| Internal ID | e51882a7-f0e5-44ac-b3ba-ea96bb06ded4 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 2-(1,3-benzodioxol-5-yl)-7a-hydroxy-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)OCO4 |
| SMILES (Isomeric) | CC1C(OC2(C1(CC=CC2=O)CC=C)O)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C19H20O5/c1-3-8-18-9-4-5-16(20)19(18,21)24-17(12(18)2)13-6-7-14-15(10-13)23-11-22-14/h3-7,10,12,17,21H,1,8-9,11H2,2H3 |
| InChI Key | ZWZOJVXHAOTSDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O5 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 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 | 98.67% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.53% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.49% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.35% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.85% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.88% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.40% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.21% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.53% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.03% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.49% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.89% | 90.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.88% | 96.61% |
| CHEMBL240 | Q12809 | HERG | 85.68% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.29% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.00% | 92.62% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.26% | 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 |
| Ocotea aciphylla |
| Ocotea catharinensis |
| PubChem | 76565064 |
| LOTUS | LTS0183372 |
| wikiData | Q104202885 |