General Characteristics
| NatID | 1553 |
| Common Name | NatID_1553 |
| Molecular Formula | C32H40O13 |
| Chemical Class | Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| Molecular Weight | 632.247 g/mol |
| Other names | 60389-91-5 |
Representations
| Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]3C(OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O |
| Inchi | InChI=1S/C32H40O13/c1-16-14-23(40-18(3)34)26(41-19(4)35)31(15-39-17(2)33)28(43-21(6)37)25(44-29(38)22-12-10-9-11-13-22)24-27(42-20(5)36)32(16,31)45-30(24,7)8/h9-13,16,23-28H,14-15H2,1-8H3/t16-,23+,24-,25-,26+,27?,28-,31+,32-/m1/s1 |
| Inchi Key | CQFLWUBGIUDNJS-XDBNXHASSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.71 |
| TPSA | 167.03 |
| HBD | 0 |
| HBA | 13 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 1 |
| Heavy Atoms | 45 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 13 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10234 | 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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