General Characteristics
| NatID | 1537 |
| Common Name | NatID_1537 |
| Molecular Formula | C36H43NO17 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 761.253 g/mol |
| Other names | 1620637-92-4 |
Representations
| Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C(=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O |
| Inchi | InChI=1S/C36H43NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-25(49-18(3)39)29(51-20(5)41)35(15-47-17(2)38)30(52-21(6)42)26(50-19(4)40)28(53-31(16)44)34(8,46)36(35,54-33)27(24)43/h9-10,13,16,24-26,28-30,46H,11-12,14-15H2,1-8H3/t16?,24-,25+,26+,28+,29-,30+,33+,34+,35-,36+/m1/s1 |
| Inchi Key | OSPKVMNIARYVKF-FTKKZCBZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.50 |
| TPSA | 243.52 |
| HBD | 1 |
| HBA | 18 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 1 |
| Heavy Atoms | 54 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 18 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10217 | Monteverdia spinosa | No | Low | Gutiérrez-Nicolás, F., Oberti, J. C., Ravelo, Á. G., & Estévez-Braun, A. (2014). β-Agarofurans and Sesquiterpene Pyridine Alkaloids from Maytenus spinosa. Journal of Natural Products, 77(8), 1853–1863. https://doi.org/10.1021/np500317t |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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