(1S,5S,6S,11R,12S,14S,15S,17S,20S,21S)-15,21-dihydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one
| Internal ID | f5273f5b-1248-45d6-adfa-c9539a5498b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (1S,5S,6S,11R,12S,14S,15S,17S,20S,21S)-15,21-dihydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one |
| SMILES (Canonical) | CC12CCCC34C1C(=O)CC56C3(CC(CC5C4N7C2OCC7)C(C6)(C)O)O |
| SMILES (Isomeric) | C[C@]12CCC[C@@]34[C@@H]1C(=O)C[C@]56[C@]3(C[C@H](C[C@@H]5[C@H]4N7[C@H]2OCC7)[C@@](C6)(C)O)O |
| InChI | InChI=1S/C22H31NO4/c1-18-4-3-5-21-15(18)14(24)10-20-11-19(2,25)12(9-22(20,21)26)8-13(20)16(21)23-6-7-27-17(18)23/h12-13,15-17,25-26H,3-11H2,1-2H3/t12-,13+,15+,16+,17-,18-,19-,20+,21-,22-/m0/s1 |
| InChI Key | RWPBJKJMLUNVRU-QLODLYLWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H31NO4 |
| Molecular Weight | 373.50 g/mol |
| Exact Mass | 373.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (1S,5S,6S,11R,12S,14S,15S,17S,20S,21S)-15,21-dihydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one](https://plantaedb.com/storage/docs/compounds/2023/11/bdd980a0-862b-11ee-bc87-250f618001e5.jpg "2D Structure of (1S,5S,6S,11R,12S,14S,15S,17S,20S,21S)-15,21-dihydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-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 | 95.95% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.01% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.64% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.11% | 82.69% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.30% | 95.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.79% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.34% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.99% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.74% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.32% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.10% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.29% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.50% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.13% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.44% | 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.
| Spiraea japonica |
| PubChem | 162995106 |
| LOTUS | LTS0070630 |
| wikiData | Q105246649 |