General Characteristics
| NatID | 1526 |
| Common Name | NatID_1526 |
| Molecular Formula | C33H38O10 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 594.246 g/mol |
| Other names | 132536-84-6 |
Representations
| Smiles | CC(=O)OC1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@@]13OC2(C)C |
| Inchi | InChI=1S/C33H38O10/c1-18-17-23(36)26(39-19(2)34)32(6)28(42-30(38)22-15-11-8-12-16-22)25(41-29(37)21-13-9-7-10-14-21)24-27(40-20(3)35)33(18,32)43-31(24,4)5/h7-16,18,23-28,36H,17H2,1-6H3/t18-,23+,24-,25-,26+,27?,28-,32+,33-/m1/s1 |
| Inchi Key | ZECDOAHIXHWMRB-LESPWGKQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.89 |
| TPSA | 134.66 |
| HBD | 1 |
| HBA | 10 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 2 |
| Heavy Atoms | 43 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10206 | 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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