(3aR,6R,7S,7aR)-7-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde
| Internal ID | fb1b4bac-1ee0-4872-a794-c9cb2201151c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3aR,6R,7S,7aR)-7-[2-[(2R)-2-hydroxy-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)CCC3=CC(=O)OC3O)CC(=C2C)C=O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)O[C@H]3O)CC(=C2C)C=O)C |
| InChI | InChI=1S/C20H28O4/c1-12-5-7-20(4)13(2)15(11-21)9-16(20)19(12,3)8-6-14-10-17(22)24-18(14)23/h10-12,16,18,23H,5-9H2,1-4H3/t12-,16-,18-,19+,20+/m1/s1 |
| InChI Key | NZIQEPLIKSMSRT-ZBTYEMKPSA-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 | 3.20 |
| There are no found synonyms. |
![2D Structure of (3aR,6R,7S,7aR)-7-[2-[(2R)-2-hydroxy-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/e1d26a30-882a-11ee-81ca-47b751839316.jpg "2D Structure of (3aR,6R,7S,7aR)-7-[2-[(2R)-2-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.11% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.39% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.65% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.73% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.93% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.87% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.11% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.62% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.27% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.04% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.20% | 95.93% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.25% | 94.80% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.00% | 97.79% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.98% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.10% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.08% | 89.00% |
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.
| Petunia exserta |
| Prunus spinosa |
| Rubus idaeus |
| PubChem | 14487080 |
| LOTUS | LTS0177125 |
| wikiData | Q104389875 |