methyl (1R,4S,12S,13S,16R,19S)-19-hydroxy-7,8-dimethoxy-15,18-dioxo-17-oxa-5,14-diazaheptacyclo[12.6.3.01,13.04,12.04,19.06,11.012,16]tricosa-6(11),7,9-triene-5-carboxylate
| Internal ID | fef3730f-4bc5-496d-bdd5-602d8239b03e |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl (1R,4S,12S,13S,16R,19S)-19-hydroxy-7,8-dimethoxy-15,18-dioxo-17-oxa-5,14-diazaheptacyclo[12.6.3.01,13.04,12.04,19.06,11.012,16]tricosa-6(11),7,9-triene-5-carboxylate |
| SMILES (Canonical) | COC1=C(C2=C(C=C1)C34C5C(=O)N6C3C7(CCC6)CCC4(N2C(=O)OC)C(C7)(C(=O)O5)O)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1)[C@]34[C@@H]5C(=O)N6[C@H]3[C@]7(CCC6)CC[C@@]4(N2C(=O)OC)[C@@](C7)(C(=O)O5)O)OC |
| InChI | InChI=1S/C24H26N2O8/c1-31-13-6-5-12-14(15(13)32-2)26(20(29)33-3)23-9-8-21-7-4-10-25-17(27)16(24(12,23)18(21)25)34-19(28)22(23,30)11-21/h5-6,16,18,30H,4,7-11H2,1-3H3/t16-,18-,21+,22+,23+,24-/m0/s1 |
| InChI Key | KVCMSSAYBDEFDL-FGXAQCGJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26N2O8 |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.16891579 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4S,12S,13S,16R,19S)-19-hydroxy-7,8-dimethoxy-15,18-dioxo-17-oxa-5,14-diazaheptacyclo[12.6.3.01,13.04,12.04,19.06,11.012,16]tricosa-6(11),7,9-triene-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7d4c39b0-8568-11ee-8cb6-e17795ec220c.jpg "2D Structure of methyl (1R,4S,12S,13S,16R,19S)-19-hydroxy-7,8-dimethoxy-15,18-dioxo-17-oxa-5,14-diazaheptacyclo[12.6.3.01,13.04,12.04,19.06,11.012,16]tricosa-6(11),7,9-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.08% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.80% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.44% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.23% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.98% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.27% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.74% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.49% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.28% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.10% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.94% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.65% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.92% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.36% | 89.00% |
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.
| Kopsia arborea |
| PubChem | 163104801 |
| LOTUS | LTS0076912 |
| wikiData | Q105146457 |