General Characteristics
| NatID | 1536 |
| Common Name | NatID_1536 |
| Molecular Formula | C39H50N2O18 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 834.306 g/mol |
| Other names | 1620637-91-3 |
Representations
| Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C(OC(=O)N(C)C)[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/C39H50N2O18/c1-18-13-14-25-24(12-11-15-40-25)34(48)52-16-36(7)26-27(53-20(3)43)31(55-22(5)45)38(17-51-19(2)42)32(56-23(6)46)28(54-21(4)44)30(57-33(18)47)37(8,50)39(38,59-36)29(26)58-35(49)41(9)10/h11-12,15,18,26-32,50H,13-14,16-17H2,1-10H3/t18?,26-,27+,28+,29?,30+,31-,32+,36+,37+,38-,39+/m1/s1 |
| Inchi Key | OFJWUHOBLXZIPF-URDXZUGFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.00 |
| TPSA | 255.99 |
| HBD | 1 |
| HBA | 19 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 1 |
| Heavy Atoms | 59 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 20 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10216 | 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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