(2S)-3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one
| Internal ID | b8f55802-4220-4b56-82e7-895be93a8e20 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2S)-3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2C=CC3=CC(=O)OC3OC)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=CC(=O)O[C@@H]3OC)(C)C |
| InChI | InChI=1S/C21H30O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(22)24-19(15)23-5/h8-9,13,16-17,19H,1,6-7,10-12H2,2-5H3/b9-8+/t16-,17-,19-,21+/m0/s1 |
| InChI Key | YJIFAJKCEIRDDQ-YKFDYTLQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (2S)-3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/da42ea50-8612-11ee-aa55-433efb97e0d0.jpg "2D Structure of (2S)-3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.04% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.16% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.20% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.48% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.91% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.06% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.40% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.93% | 97.05% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 84.56% | 97.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.69% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.46% | 92.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.12% | 89.63% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.48% | 99.18% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.43% | 96.43% |
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.
| Hedychium coronarium |
| PubChem | 163191360 |
| LOTUS | LTS0020279 |
| wikiData | Q105349278 |