General Characteristics
| NatID | 1544 |
| Common Name | NatID_1544 |
| Molecular Formula | C42H48N2O18 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 868.290 g/mol |
| Other names | 1620766-89-3 |
Representations
| Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4cccnc4)[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/C42H48N2O18/c1-20-13-14-28-27(12-10-16-44-28)38(52)55-18-39(7)29-30(56-22(3)46)34(58-24(5)48)41(19-54-21(2)45)35(59-25(6)49)31(57-23(4)47)33(61-36(20)50)40(8,53)42(41,62-39)32(29)60-37(51)26-11-9-15-43-17-26/h9-12,15-17,20,29-35,53H,13-14,18-19H2,1-8H3/t20?,29-,30+,31+,32-,33+,34-,35+,39+,40+,41-,42+/m1/s1 |
| Inchi Key | WUWDMVGPBSNMAD-YGDSWWPBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.55 |
| TPSA | 265.64 |
| HBD | 1 |
| HBA | 20 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 2 |
| Heavy Atoms | 62 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 2 |
| Number of NO | 20 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10224 | 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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