(3S)-3-[(2R,6S)-6-hydroxy-5-[(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]pyrrolidine-2,5-dione
| Internal ID | 521f0fb9-0621-4b81-a235-073e6f84c8a1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S)-3-[(2R,6S)-6-hydroxy-5-[(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]pyrrolidine-2,5-dione |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC1=CCC(OC1O)C2CC(=O)NC2=O)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CCC(=CCCC1=CC[C@@H](O[C@@H]1O)[C@@H]2CC(=O)NC2=O)C)/C)C |
| InChI | InChI=1S/C25H37NO4/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-22(30-25(20)29)21-16-23(27)26-24(21)28/h8,10,12,14,21-22,25,29H,5-7,9,11,13,15-16H2,1-4H3,(H,26,27,28)/b18-10+,19-12?/t21-,22+,25-/m0/s1 |
| InChI Key | DHMXAXCAWHUFET-WCGJWLOESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H37NO4 |
| Molecular Weight | 415.60 g/mol |
| Exact Mass | 415.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of (3S)-3-[(2R,6S)-6-hydroxy-5-[(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]pyrrolidine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d58f6dd0-862f-11ee-bdd3-7f4703513cd8.jpg "2D Structure of (3S)-3-[(2R,6S)-6-hydroxy-5-[(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]pyrrolidine-2,5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.11% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.53% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.37% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.36% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.65% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.87% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.54% | 92.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.92% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.82% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.62% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.59% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.72% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.75% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.72% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.64% | 94.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.21% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.18% | 92.88% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.95% | 88.84% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.18% | 90.08% |
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.
| Bixa orellana |
| PubChem | 162945829 |
| LOTUS | LTS0076740 |
| wikiData | Q105276131 |