(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
| Internal ID | 5eb268ff-c2f3-4216-bdcb-158c3720c514 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione |
| SMILES (Canonical) | CC1=CCCC2C3C(C(C=C3C1=O)(C)C)OC2=O |
| SMILES (Isomeric) | CC1=CCC[C@H]2[C@@H]3[C@@H](C(C=C3C1=O)(C)C)OC2=O |
| InChI | InChI=1S/C15H18O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h5,7,9,11,13H,4,6H2,1-3H3/t9-,11-,13-/m0/s1 |
| InChI Key | QXLSQEJYLGGONF-GAFUQQFSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1s4s13s-559-trimethyl-3-oxatricyclo5510413trideca-69-diene-28-dione.jpg "2D Structure of (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.88% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.83% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.45% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.09% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.84% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.79% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.72% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.40% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.95% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.06% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.72% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.24% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.77% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.39% | 96.21% |
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.
| Asteriscus graveolens |
| PubChem | 163012343 |
| LOTUS | LTS0072508 |
| wikiData | Q105229690 |