(1S,4R,5R,8R,9S,13S)-4,8-dimethyl-12-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
| Internal ID | afacacdb-a19d-4b90-9eec-6ca0688570dd |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (1S,4R,5R,8R,9S,13S)-4,8-dimethyl-12-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one |
| SMILES (Canonical) | CC1CCC2C(C(=O)OC3C2C1CCC3=C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@H]2[C@H]1CCC3=C)C |
| InChI | InChI=1S/C15H22O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h8,10-14H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13+,14-/m1/s1 |
| InChI Key | QCZOKYUBABLGDD-VUASIYQVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5R,8R,9S,13S)-4,8-dimethyl-12-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s4r5r8r9s13s-48-dimethyl-12-methylidene-2-oxatricyclo7310513tridecan-3-one.jpg "2D Structure of (1S,4R,5R,8R,9S,13S)-4,8-dimethyl-12-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.53% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.85% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.06% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.35% | 97.09% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 86.24% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.24% | 99.23% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.82% | 99.18% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.01% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.89% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.77% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.55% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.63% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.49% | 97.25% |
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.
| Artemisia annua |
| PubChem | 21632088 |
| LOTUS | LTS0069926 |
| wikiData | Q105218684 |