General Characteristics
| NatID | 1530 |
| Common Name | NatID_1530 |
| Molecular Formula | C40H42O11 |
| Chemical Class | Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| Molecular Weight | 698.273 g/mol |
| Other names | 1620637-85-5 |
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](OC(=O)c4ccccc4)C[C@@H](C)[C@@]13OC2(C)C |
| Inchi | InChI=1S/C40H42O11/c1-23-22-29(48-35(43)26-16-10-7-11-17-26)32(46-24(2)41)39(6)34(50-37(45)28-20-14-9-15-21-28)31(49-36(44)27-18-12-8-13-19-27)30-33(47-25(3)42)40(23,39)51-38(30,4)5/h7-21,23,29-34H,22H2,1-6H3/t23-,29+,30-,31-,32+,33?,34-,39+,40-/m1/s1 |
| Inchi Key | GTAKOARTDKNEPL-OIVOLRPSSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.75 |
| TPSA | 140.73 |
| HBD | 0 |
| HBA | 11 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 3 |
| Heavy Atoms | 51 |
| Aromatic Carbocycles | 3 |
| Aromatic Heterocycles | 0 |
| Number of NO | 11 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10210 | 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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