General Characteristics
| NatID | 1532 |
| Common Name | NatID_1532 |
| Molecular Formula | C28H36O10 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 532.231 g/mol |
| Other names | 1620637-87-7 |
Representations
| Smiles | CC(=O)OC1[C@@H](OC(=O)c2ccccc2)[C@]2(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@]23OC(C)(C)[C@H]1[C@H]3OC(C)=O |
| Inchi | InChI=1S/C28H36O10/c1-14-13-19(32)22(35-16(3)30)27(7)24(37-25(33)18-11-9-8-10-12-18)21(34-15(2)29)20-23(36-17(4)31)28(14,27)38-26(20,5)6/h8-12,14,19-24,32H,13H2,1-7H3/t14-,19+,20-,21?,22+,23-,24-,27+,28-/m1/s1 |
| Inchi Key | JLRAIXDWEVCLHD-WNMMWMQWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.59 |
| TPSA | 134.66 |
| HBD | 1 |
| HBA | 10 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 1 |
| Heavy Atoms | 38 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10212 | 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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