3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxolan-2-one
| Internal ID | 22503a63-1de9-4faf-8a1b-aec22ef83872 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxolan-2-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CCC3CC(OC3=O)OC4CC5CCC4(C5(C)C)C)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC(=C)C2CCC3CC(OC3=O)OC4CC5CCC4(C5(C)C)C)C)C |
| InChI | InChI=1S/C30H48O3/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/h20-25H,1,8-18H2,2-7H3 |
| InChI Key | NVXZTFOIBLZABD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/c32fd180-8578-11ee-a9b1-69094c9a317e.jpg "2D Structure of 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-5-[(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 | 98.70% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.91% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.03% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.18% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.56% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.96% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.38% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.37% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.00% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.86% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.71% | 96.43% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.41% | 97.78% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.84% | 95.38% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.55% | 99.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.33% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.35% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.27% | 92.62% |
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 | 163192314 |
| LOTUS | LTS0070824 |
| wikiData | Q105186480 |