(3E)-3-[2-[(1R,2S)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one
| Internal ID | 53f28c79-f08c-433c-b3c7-720c1769154e |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3E)-3-[2-[(1R,2S)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC=C4CCOC4=O)CO3)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CC[C@]3([C@@H]2C/C=C/4\CCOC4=O)CO3)C)C |
| InChI | InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15?,16-,19?,20-/m1/s1 |
| InChI Key | MBPTXJNHCBXMBP-SQUSTYNUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (3E)-3-[2-[(1R,2S)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3cd759f0-855d-11ee-bfd7-9d52749ca80e.jpg "2D Structure of (3E)-3-[2-[(1R,2S)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.08% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.00% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.81% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.10% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.27% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.29% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.63% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.45% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.38% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.05% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.64% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.45% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.83% | 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.
| Aframomum alboviolaceum |
| Aframomum zambesiacum |
| Alpinia galanga |
| Zingiber officinale |
| PubChem | 5317453 |
| LOTUS | LTS0203906 |
| wikiData | Q105160897 |