2-[12-(1,3-Benzodioxol-5-yl)dodecyl]-4-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
| Internal ID | 590db03d-a053-400a-a4c6-fea4c9dc40bc |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | 2-[12-(1,3-benzodioxol-5-yl)dodecyl]-4-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one |
| SMILES (Canonical) | C1CC2=C(C(CC(O2)CCCCCCCCCCCCC3=CC4=C(C=C3)OCO4)O)C(=O)C1 |
| SMILES (Isomeric) | C1CC2=C(C(CC(O2)CCCCCCCCCCCCC3=CC4=C(C=C3)OCO4)O)C(=O)C1 |
| InChI | InChI=1S/C28H40O5/c29-23-14-11-15-26-28(23)24(30)19-22(33-26)13-10-8-6-4-2-1-3-5-7-9-12-21-16-17-25-27(18-21)32-20-31-25/h16-18,22,24,30H,1-15,19-20H2 |
| InChI Key | YHJGSFFBACPLMU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of 2-[12-(1,3-Benzodioxol-5-yl)dodecyl]-4-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-12-13-benzodioxol-5-yldodecyl-4-hydroxy-234678-hexahydrochromen-5-one.jpg "2D Structure of 2-[12-(1,3-Benzodioxol-5-yl)dodecyl]-4-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one")
| 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 | 97.73% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.01% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.75% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.76% | 97.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.97% | 92.51% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.97% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.97% | 92.62% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.11% | 96.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.05% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.62% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.59% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.30% | 86.33% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.70% | 92.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.49% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.98% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.85% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.06% | 96.09% |
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.
| Peperomia heyneana |
| PubChem | 73316727 |
| LOTUS | LTS0077261 |
| wikiData | Q105348433 |