CID 16394536
| Internal ID | cbf8ca20-f6b7-4dee-adb9-47ff47956a64 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids > Napelline-type diterpenoid alkaloids |
| IUPAC Name | (2R,5S,7R,8R,9R,10S,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2C[C@@H]([C@@H]31)[C@]56[C@H]4CC(=O)[C@@H](C5)C(=C)[C@H]6O)O)C |
| InChI | InChI=1S/C22H31NO3/c1-4-23-10-20(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?/m0/s1 |
| InChI Key | CBOSLVQFGANWTL-QETRXZMCSA-N |
| Popularity | 29 references in papers |
| Molecular Formula | C22H31NO3 |
| Molecular Weight | 357.50 g/mol |
| Exact Mass | 357.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
| 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 | 97.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.35% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.34% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.24% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.21% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.54% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.68% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.31% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.14% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.06% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.88% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.74% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.48% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.19% | 90.24% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 83.01% | 95.42% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.22% | 95.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.04% | 91.24% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.29% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.24% | 89.00% |
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.
| Aconitum carmichaelii |
| Aconitum jaluense |
| Aconitum japonicum |
| Aconitum kusnezoffii |
| Aconitum volubile var. pubescens |