2-[(1S,2S,4S,6R,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl]acetaldehyde
| Internal ID | e157f755-0946-4314-aea9-a576b28bac7b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | 2-[(1S,2S,4S,6R,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl]acetaldehyde |
| SMILES (Canonical) | CC12CCCC3(C1CC(C45C3CC(CC4)C(=C)C5O)O)CN(C2)CC=O |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]3([C@@H]1C[C@H]([C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)O)CN(C2)CC=O |
| InChI | InChI=1S/C22H33NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h9,15-19,25-26H,1,3-8,10-13H2,2H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 |
| InChI Key | RFWLUFWNDMEYFX-GADKELDLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33NO3 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,2S,4S,6R,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl]acetaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/00c946f0-8592-11ee-8a6c-e389629af7e1.jpg "2D Structure of 2-[(1S,2S,4S,6R,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl]acetaldehyde")
| 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 | 95.78% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.31% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.81% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.93% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.48% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.03% | 90.24% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.52% | 95.51% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.30% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.00% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.09% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.00% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.99% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.37% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.03% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.43% | 96.61% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.29% | 95.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.86% | 95.88% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.61% | 93.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.55% | 98.46% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.55% | 94.45% |
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 | 10937275 |
| LOTUS | LTS0116460 |
| wikiData | Q105235686 |