18-Hydroxy-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-6-one
| Internal ID | b7fedfab-34f1-4d6d-9d5e-9d068b3b7663 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | 18-hydroxy-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-6-one |
| SMILES (Canonical) | CC12CCCC34C1C(C(C56C3CC(CC5)C(=C)C6)OC4N(C2=O)CCO)O |
| SMILES (Isomeric) | CC12CCCC34C1C(C(C56C3CC(CC5)C(=C)C6)OC4N(C2=O)CCO)O |
| InChI | InChI=1S/C22H31NO4/c1-12-11-21-7-4-13(12)10-14(21)22-6-3-5-20(2)16(22)15(25)17(21)27-19(22)23(8-9-24)18(20)26/h13-17,19,24-25H,1,3-11H2,2H3 |
| InChI Key | XVARHTVYWCXJEW-UHFFFAOYSA-N |
| Popularity | 0 references 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 | 1.70 |
| There are no found synonyms. |
![2D Structure of 18-Hydroxy-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/8e2a8ba0-86ad-11ee-beeb-1579ba1dc636.jpg "2D Structure of 18-Hydroxy-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-6-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 | 96.67% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.27% | 96.77% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 91.31% | 98.46% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.21% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.87% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.63% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.46% | 97.09% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.69% | 91.76% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.61% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.98% | 95.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.83% | 96.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.28% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.07% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.96% | 95.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.67% | 93.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.29% | 91.07% |
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 | 162962599 |
| LOTUS | LTS0165804 |
| wikiData | Q105342756 |