methyl (1S,9R,16R,18S,21S)-13-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
| Internal ID | 0882f07d-e940-46eb-a8c2-0d5c2f63082e |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl (1S,9R,16R,18S,21S)-13-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate |
| SMILES (Canonical) | COC(=O)C1CC23CCC(=O)N4C2C5(C1(CC3)NC6=CC=CC=C65)CC4 |
| SMILES (Isomeric) | COC(=O)[C@H]1C[C@@]23CCC(=O)N4[C@@H]2[C@@]5([C@@]1(CC3)NC6=CC=CC=C65)CC4 |
| InChI | InChI=1S/C21H24N2O3/c1-26-17(25)14-12-19-7-6-16(24)23-11-10-20(18(19)23)13-4-2-3-5-15(13)22-21(14,20)9-8-19/h2-5,14,18,22H,6-12H2,1H3/t14-,18+,19+,20-,21+/m1/s1 |
| InChI Key | JPHKISFVGIVFBD-DJSIVUHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O3 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,9R,16R,18S,21S)-13-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f30bc5a0-8574-11ee-8685-91852946abd6.jpg "2D Structure of methyl (1S,9R,16R,18S,21S)-13-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-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 | 98.45% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.50% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.03% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.31% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.90% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.51% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 86.95% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.75% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.69% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.81% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.60% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 163006340 |
| LOTUS | LTS0197977 |
| wikiData | Q105132743 |