General Characteristics
| NatID | 1545 |
| Common Name | NatID_1545 |
| Molecular Formula | C41H47NO19 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 857.274 g/mol |
| Other names | 1620766-90-6 |
Representations
| Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccco4)[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/C41H47NO19/c1-19-13-14-26-25(11-9-15-42-26)36(49)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(56-22(4)45)32(60-35(19)48)39(8,51)41(40,61-38)31(28)59-37(50)27-12-10-16-52-27/h9-12,15-16,19,28-34,51H,13-14,17-18H2,1-8H3/t19?,28-,29+,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1 |
| Inchi Key | HKOUHKSROTZUET-XCEUVUFDSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.75 |
| TPSA | 265.89 |
| HBD | 1 |
| HBA | 20 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 2 |
| Heavy Atoms | 61 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 2 |
| Number of NO | 20 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10225 | 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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