General Characteristics
| NatID | 1528 |
| Common Name | NatID_1528 |
| Molecular Formula | C30H38O11 |
| Chemical Class | Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| Molecular Weight | 574.241 g/mol |
| Other names | 1620637-83-3 |
Representations
| Smiles | CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@@]13C[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)C(C)(C)O3 |
| Inchi | InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)25(38-19(4)33)29(15-36-17(2)31)26(39-20(5)34)24(22-14-30(16,29)41-28(22,6)7)40-27(35)21-11-9-8-10-12-21/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22+,23+,24+,25+,26+,29+,30+/m1/s1 |
| Inchi Key | SOZUHCVDTJHZQG-WTDCVXMASA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.16 |
| TPSA | 140.73 |
| HBD | 0 |
| HBA | 11 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 1 |
| Heavy Atoms | 41 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 11 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10208 | 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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