(1S,2S,3E,7E,11E,13S)-13-Acetoxycembra-3,7,11,15-tetraen-17,2-olide
| Internal ID | 08164478-7671-43a9-8e6f-d26149cbced4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | [(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate |
| SMILES (Canonical) | CC1=CCCC(=CC2C(CC(C(=CCC1)C)OC(=O)C)C(=C)C(=O)O2)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/[C@H]2[C@@H](C[C@@H](/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2)/C |
| InChI | InChI=1S/C22H30O4/c1-14-8-6-10-15(2)12-21-19(17(4)22(24)26-21)13-20(25-18(5)23)16(3)11-7-9-14/h8,11-12,19-21H,4,6-7,9-10,13H2,1-3,5H3/b14-8+,15-12+,16-11+/t19-,20-,21-/m0/s1 |
| InChI Key | XCKMFLVWQFOPHR-BDSHZVJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.80 |
| DTXSID001361146 |
| Q63395778 |
| 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 | 96.96% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.05% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.39% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.95% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.51% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.87% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.19% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.03% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.75% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.99% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.05% | 96.00% |
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.
| There are no matching plants. |
| PubChem | 46930774 |
| LOTUS | LTS0162660 |
| wikiData | Q63395778 |