General Characteristics
| NatID | 1525 |
| Common Name | NatID_1525 |
| Molecular Formula | C43H49NO18 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 867.295 g/mol |
| Other names | 1312035-70-3 |
Representations
| Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O |
| Inchi | InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(57-24(4)47)34(61-37(21)50)41(8,53)43(42,62-40)33(30)60-38(51)27-13-10-9-11-14-27/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30+,31+,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1 |
| Inchi Key | VRFBNEKYXLBEOW-QSNSFFMXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.16 |
| TPSA | 252.75 |
| HBD | 1 |
| HBA | 19 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 2 |
| Heavy Atoms | 62 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 19 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10205 | 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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