7-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde
| Internal ID | 71fa41e9-8d11-49f2-94a4-5255126fc541 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 7-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC(C3=CC(=O)OC3)O)CC(=C2C)C=O)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CC(C3=CC(=O)OC3)O)CC(=C2C)C=O)C |
| InChI | InChI=1S/C20H28O4/c1-12-5-6-19(3)13(2)14(10-21)7-17(19)20(12,4)9-16(22)15-8-18(23)24-11-15/h8,10,12,16-17,22H,5-7,9,11H2,1-4H3 |
| InChI Key | INKHECVKBKBYSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 7-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/d4f5a3f0-861c-11ee-819b-a7a8bd837b31.jpg "2D Structure of 7-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.41% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.49% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.97% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.79% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.48% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.23% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.25% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.38% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.45% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.71% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.43% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.40% | 97.05% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.08% | 97.33% |
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.
| Callicarpa pentandra |
| PubChem | 85241362 |
| LOTUS | LTS0191293 |
| wikiData | Q105116258 |