(1R,5S,8R)-1,5-dimethyl-8-[2-[(1S,5R)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]-6-oxabicyclo[3.2.1]octan-7-one
| Internal ID | bb921099-3e32-4b8f-b9e5-cae98e782e05 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1R,5S,8R)-1,5-dimethyl-8-[2-[(1S,5R)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]-6-oxabicyclo[3.2.1]octan-7-one |
| SMILES (Canonical) | CC12CCCC(C1CCC34CC(CCC3=O)C(=C)C4)(OC2=O)C |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]([C@@H]1CC[C@@]34C[C@@H](CCC3=O)C(=C)C4)(OC2=O)C |
| InChI | InChI=1S/C20H28O3/c1-13-11-20(12-14(13)5-6-16(20)21)10-7-15-18(2)8-4-9-19(15,3)23-17(18)22/h14-15H,1,4-12H2,2-3H3/t14-,15-,18-,19+,20-/m1/s1 |
| InChI Key | SDHYQVFLSXLIHA-MKRDWBOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (1R,5S,8R)-1,5-dimethyl-8-[2-[(1S,5R)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]-6-oxabicyclo[3.2.1]octan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/024cded0-874d-11ee-b80a-e7ab09b4fdeb.jpg "2D Structure of (1R,5S,8R)-1,5-dimethyl-8-[2-[(1S,5R)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]-6-oxabicyclo[3.2.1]octan-7-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 | 95.38% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.59% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 92.35% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.71% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.30% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.96% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.21% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.47% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.38% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.05% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.44% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.41% | 95.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.33% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.10% | 95.50% |
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.
| Sphagneticola trilobata |
| PubChem | 162909004 |
| LOTUS | LTS0257362 |
| wikiData | Q105250658 |