(3E,5R)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolan-2-one
| Internal ID | d86fcf3e-f955-4700-a05b-2e0a5fd9291e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3E,5R)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolan-2-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CC=C3CC(OC3=O)OC4CC5CCC4(C5(C)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\C[C@@H](OC3=O)O[C@@H]4C[C@@H]5CC[C@]4(C5(C)C)C)(C)C |
| InChI | InChI=1S/C30H46O3/c1-19-9-12-23-27(2,3)14-8-15-29(23,6)22(19)11-10-20-17-25(33-26(20)31)32-24-18-21-13-16-30(24,7)28(21,4)5/h10,21-25H,1,8-9,11-18H2,2-7H3/b20-10+/t21-,22-,23-,24+,25+,29+,30+/m0/s1 |
| InChI Key | DIGFDNISRLXEDK-CWOVMEIFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of (3E,5R)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/b6f53400-8695-11ee-9f81-4fdf1a2c0e94.jpg "2D Structure of (3E,5R)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolan-2-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.38% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.54% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.37% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.18% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.07% | 95.56% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 90.62% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.82% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.71% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.65% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.99% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.56% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.47% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.53% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.74% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.43% | 91.07% |
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 | 162979469 |
| LOTUS | LTS0228863 |
| wikiData | Q104981293 |