(1R,2R,7R,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
| Internal ID | 3f9eacf1-326e-414f-8494-7c3b27aacc45 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2R,7R,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one |
| SMILES (Canonical) | CC[N+]1(CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C)[O-] |
| SMILES (Isomeric) | CC[N+]1(C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)C56[C@H]4CC(=O)C(C5)C(=C)[C@H]6O)O)C)[O-] |
| InChI | InChI=1S/C22H31NO4/c1-4-23(27)10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12?,13-,15+,16+,17-,18+,19+,20-,21?,22-,23?/m0/s1 |
| InChI Key | YAFVVJNTIALWDB-FIROVEIUSA-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) | 75.60 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (1R,2R,7R,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/21f19440-84c3-11ee-80ce-e97a7114cc09.jpg "2D Structure of (1R,2R,7R,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-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 | 96.55% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.88% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.72% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.19% | 96.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.95% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.88% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.62% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.80% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.81% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.57% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.58% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.46% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.36% | 93.03% |
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.
| Aconitum barbatum |
| Aconitum monticola |
| PubChem | 100930479 |
| LOTUS | LTS0092350 |
| wikiData | Q105345376 |