methyl (1S,9S,16S,18R,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate
| Internal ID | ce014a47-d5ff-44c2-9d2f-e2210d11f733 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl (1S,9S,16S,18R,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate |
| SMILES (Canonical) | COC(=O)C1CC23CCC14C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4 |
| SMILES (Isomeric) | COC(=O)[C@@H]1C[C@]23CC[C@@]14[C@]5([C@@H]2N(CC5)CC=C3)C6=CC=CC=C6N4 |
| InChI | InChI=1S/C21H24N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-7,15,18,22H,8-13H2,1H3/t15-,18+,19-,20-,21-/m0/s1 |
| InChI Key | ZHVZVHMDHAWEBG-YSCIFQABSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H24N2O2 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of methyl (1S,9S,16S,18R,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7a8953b0-85a1-11ee-9b4c-bf08c168ed91.jpg "2D Structure of methyl (1S,9S,16S,18R,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.41% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.73% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.83% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 85.89% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.06% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.76% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.81% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.49% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.18% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.18% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.05% | 95.89% |
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.
| Catharanthus ovalis |
| Kopsia lapidilecta |
| Melodinus reticulatus |
| PubChem | 162124618 |
| LOTUS | LTS0130091 |
| wikiData | Q105376055 |