General Characteristics
| NatID | 1533 |
| Common Name | NatID_1533 |
| Molecular Formula | C33H44O12 |
| Chemical Class | Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| Molecular Weight | 632.283 g/mol |
| Other names | 1620637-88-8 |
Representations
| Smiles | CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)CC(C)C)[C@@H]3C(OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](O)[C@@H]2OC(C)=O |
| Inchi | InChI=1S/C33H44O12/c1-17(2)14-24(38)43-26-25-28(42-21(6)36)33(45-31(25,7)8)18(3)15-23(37)27(41-20(5)35)32(33,16-40-19(4)34)29(26)44-30(39)22-12-10-9-11-13-22/h9-13,17-18,23,25-29,37H,14-16H2,1-8H3/t18-,23+,25-,26-,27+,28?,29-,32+,33-/m1/s1 |
| Inchi Key | SFSSXBKRDFBELQ-FKBYVZGBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.16 |
| TPSA | 160.96 |
| HBD | 1 |
| HBA | 12 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 1 |
| Heavy Atoms | 45 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10213 | 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 |
|---|---|---|---|---|
| Loading... | ||||