methyl (1S,12R,19R,21S,24S)-21-hydroxy-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tetracosa-3(11),4(8),9,17-tetraene-21-carboxylate
| Internal ID | 4aa554db-0a59-4d83-8302-5ab7a3e32e59 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl (1S,12R,19R,21S,24S)-21-hydroxy-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tetracosa-3(11),4(8),9,17-tetraene-21-carboxylate |
| SMILES (Canonical) | COC(=O)C1(CC23CCC14C5(C2N(CC5)CC=C3)C6=C(N4)C7=C(C=C6)OCO7)O |
| SMILES (Isomeric) | COC(=O)[C@@]1(C[C@@]23CC[C@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=C(N4)C7=C(C=C6)OCO7)O |
| InChI | InChI=1S/C22H24N2O5/c1-27-18(25)21(26)11-19-5-2-9-24-10-8-20(17(19)24)13-3-4-14-16(29-12-28-14)15(13)23-22(20,21)7-6-19/h2-5,17,23,26H,6-12H2,1H3/t17-,19+,20+,21+,22-/m0/s1 |
| InChI Key | VMZZKLLCNZHZTK-NBYDKTAJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24N2O5 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of methyl (1S,12R,19R,21S,24S)-21-hydroxy-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tetracosa-3(11),4(8),9,17-tetraene-21-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/498103a0-853e-11ee-b3a0-dfeed338946d.jpg "2D Structure of methyl (1S,12R,19R,21S,24S)-21-hydroxy-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tetracosa-3(11),4(8),9,17-tetraene-21-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.53% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.77% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.95% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.63% | 85.30% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.95% | 80.96% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 86.39% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.73% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.46% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.59% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.49% | 90.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.33% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.02% | 98.75% |
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.
| Kopsia arborea |
| PubChem | 23627133 |
| LOTUS | LTS0195002 |
| wikiData | Q105289452 |