(3aS,6aR)-6a-hexyl-3-methylidene-3a,6-dihydrofuro[3,4-b]furan-2,4-dione
| Internal ID | 1204c46d-8ba8-4925-b2db-22e3a3c2b54e |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (3aS,6aR)-6a-hexyl-3-methylidene-3a,6-dihydrofuro[3,4-b]furan-2,4-dione |
| SMILES (Canonical) | CCCCCCC12COC(=O)C1C(=C)C(=O)O2 |
| SMILES (Isomeric) | CCCCCC[C@]12COC(=O)[C@H]1C(=C)C(=O)O2 |
| InChI | InChI=1S/C13H18O4/c1-3-4-5-6-7-13-8-16-12(15)10(13)9(2)11(14)17-13/h10H,2-8H2,1H3/t10-,13+/m1/s1 |
| InChI Key | SADIXFOAEDYQFG-MFKMUULPSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C13H18O4 |
| Molecular Weight | 238.28 g/mol |
| Exact Mass | 238.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.80 |
| DTXSID50165719 |
| 6-n-Hexyl-3,3a,6,6a-tetrahydro-3-methylenefuro(3,4-b)furan-2,4-dione |
| Furo(3,4-b)furan-2,4-dione, 6-hexyltetrahydro-3-methylene-, (3aS-(3aalpha,6beta,6aalpha))- |
![2D Structure of (3aS,6aR)-6a-hexyl-3-methylidene-3a,6-dihydrofuro[3,4-b]furan-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3as6ar-6a-hexyl-3-methylidene-3a6-dihydrofuro34-bfuran-24-dione.jpg "2D Structure of (3aS,6aR)-6a-hexyl-3-methylidene-3a,6-dihydrofuro[3,4-b]furan-2,4-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.31% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.32% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.05% | 98.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.89% | 91.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.58% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.39% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.34% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.17% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.35% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.37% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.03% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.01% | 94.45% |
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.
| There are no matching plants. |
| PubChem | 192685 |
| LOTUS | LTS0095940 |
| wikiData | Q83034953 |