General Characteristics
| NatID | 1543 |
| Common Name | NatID_1543 |
| Molecular Formula | C43H48BrNO18 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 945.205 g/mol |
| Other names | 1620766-88-2 |
Representations
| Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccc(Br)cc4)[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/C43H48BrNO18/c1-20-11-16-29-28(10-9-17-45-29)39(53)56-18-40(7)30-31(57-22(3)47)35(59-24(5)49)42(19-55-21(2)46)36(60-25(6)50)32(58-23(4)48)34(62-37(20)51)41(8,54)43(42,63-40)33(30)61-38(52)26-12-14-27(44)15-13-26/h9-10,12-15,17,20,30-36,54H,11,16,18-19H2,1-8H3/t20?,30-,31+,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1 |
| Inchi Key | JUGGQLCOQAEMQE-VRBKMBCHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.92 |
| TPSA | 252.75 |
| HBD | 1 |
| HBA | 19 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 2 |
| Heavy Atoms | 63 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 19 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10223 | 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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