methyl (1S,4R,15R,16R,19S,22R)-16,22-dihydroxy-18,21-dioxo-8,10,20-trioxa-5,17-diazaoctacyclo[15.6.3.01,16.04,15.04,22.06,14.07,11.015,19]hexacosa-6(14),7(11),12-triene-5-carboxylate
| Internal ID | 64c6096d-e9d8-4d2d-82e6-b500c3a4d0a1 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl (1S,4R,15R,16R,19S,22R)-16,22-dihydroxy-18,21-dioxo-8,10,20-trioxa-5,17-diazaoctacyclo[15.6.3.01,16.04,15.04,22.06,14.07,11.015,19]hexacosa-6(14),7(11),12-triene-5-carboxylate |
| SMILES (Canonical) | COC(=O)N1C2=C(C=CC3=C2OCO3)C45C16CCC78C4(N(CCC7)C(=O)C5OC(=O)C6(C8)O)O |
| SMILES (Isomeric) | COC(=O)N1C2=C(C=CC3=C2OCO3)[C@]45[C@@]16CC[C@@]78[C@@]4(N(CCC7)C(=O)[C@H]5OC(=O)[C@]6(C8)O)O |
| InChI | InChI=1S/C23H22N2O9/c1-31-18(28)25-13-11(3-4-12-14(13)33-10-32-12)22-15-16(26)24-8-2-5-19(23(22,24)30)6-7-21(22,25)20(29,9-19)17(27)34-15/h3-4,15,29-30H,2,5-10H2,1H3/t15-,19+,20+,21+,22+,23-/m1/s1 |
| InChI Key | RYMOPHYYXOZPHR-XDGVEFRTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22N2O9 |
| Molecular Weight | 470.40 g/mol |
| Exact Mass | 470.13253028 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4R,15R,16R,19S,22R)-16,22-dihydroxy-18,21-dioxo-8,10,20-trioxa-5,17-diazaoctacyclo[15.6.3.01,16.04,15.04,22.06,14.07,11.015,19]hexacosa-6(14),7(11),12-triene-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/11aa7550-8657-11ee-8d44-211d8c2f9cc5.jpg "2D Structure of methyl (1S,4R,15R,16R,19S,22R)-16,22-dihydroxy-18,21-dioxo-8,10,20-trioxa-5,17-diazaoctacyclo[15.6.3.01,16.04,15.04,22.06,14.07,11.015,19]hexacosa-6(14),7(11),12-triene-5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.67% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.50% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.46% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.45% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.91% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.71% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.24% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.02% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.92% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.79% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.54% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.94% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.87% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.79% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.19% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.31% | 90.24% |
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 pauciflora |
| PubChem | 163105901 |
| LOTUS | LTS0132937 |
| wikiData | Q105247700 |