methyl (1R,2R,5S,8S,14R,15R)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.01,5.02,8.014,17]heptadec-11(17)-ene-15-carboxylate
| Internal ID | 2552cc02-a778-4915-a325-8676e27a6e3e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | methyl (1R,2R,5S,8S,14R,15R)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.01,5.02,8.014,17]heptadec-11(17)-ene-15-carboxylate |
| SMILES (Canonical) | CCC12CCC3(C14CC(C5C4=C(CCC3CN2)CC5)C(=O)OC)CO |
| SMILES (Isomeric) | CC[C@]12CC[C@@]3([C@]14C[C@H]([C@@H]5C4=C(CC[C@@H]3CN2)CC5)C(=O)OC)CO |
| InChI | InChI=1S/C21H31NO3/c1-3-20-9-8-19(12-23)14(11-22-20)6-4-13-5-7-15-16(18(24)25-2)10-21(19,20)17(13)15/h14-16,22-23H,3-12H2,1-2H3/t14-,15-,16-,19-,20+,21-/m1/s1 |
| InChI Key | PVFLFYKRSJZKAK-IXLSQNRCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H31NO3 |
| Molecular Weight | 345.50 g/mol |
| Exact Mass | 345.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2R,5S,8S,14R,15R)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.01,5.02,8.014,17]heptadec-11(17)-ene-15-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/019889d0-884b-11ee-a444-65a23117ea97.jpg "2D Structure of methyl (1R,2R,5S,8S,14R,15R)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.01,5.02,8.014,17]heptadec-11(17)-ene-15-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.67% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.46% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.33% | 98.59% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.21% | 98.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.94% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.21% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.96% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.72% | 95.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.51% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.43% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.00% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.42% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.31% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.09% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.10% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.99% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.95% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.92% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.30% | 91.19% |
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.
| Daphniphyllum macropodum |
| Daphniphyllum paxianum |
| PubChem | 102146075 |
| LOTUS | LTS0075981 |
| wikiData | Q105215429 |