General Characteristics
| NatID | 1546 |
| Common Name | NatID_1546 |
| Molecular Formula | C48H67NO18 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 945.436 g/mol |
| Other names | 1620766-91-7 |
Representations
| Smiles | CCCCCCCCCCCC(=O)O[C@@H]1[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(=O)C(C)CCc5ncccc5C(=O)OC[C@]2(C)O[C@]13[C@@]4(C)O |
| Inchi | InChI=1S/C48H67NO18/c1-10-11-12-13-14-15-16-17-18-21-35(55)65-39-36-37(61-29(4)51)41(63-31(6)53)47(26-59-28(3)50)42(64-32(7)54)38(62-30(5)52)40-46(9,58)48(39,47)67-45(36,8)25-60-44(57)33-20-19-24-49-34(33)23-22-27(2)43(56)66-40/h19-20,24,27,36-42,58H,10-18,21-23,25-26H2,1-9H3/t27?,36-,37+,38+,39-,40+,41-,42+,45+,46+,47-,48+/m1/s1 |
| Inchi Key | XPYNDKHHHWIZGU-PTPRYUFQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.76 |
| TPSA | 252.75 |
| HBD | 1 |
| HBA | 19 |
| Rotatable Bonds | 17 |
| Aromatic Rings | 1 |
| Heavy Atoms | 67 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 19 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10226 | 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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