General Characteristics
| NatID | 1539 |
| Common Name | NatID_1539 |
| Molecular Formula | C34H41NO16 |
| Chemical Class | Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| Molecular Weight | 719.243 g/mol |
| Other names | 1620766-84-8 |
Representations
| Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O |
| Inchi | InChI=1S/C34H41NO16/c1-15-10-11-21-20(9-8-12-35-21)30(43)46-13-31(6)22-23(40)26(48-18(4)38)33(14-45-16(2)36)28(49-19(5)39)24(47-17(3)37)27(50-29(15)42)32(7,44)34(33,51-31)25(22)41/h8-9,12,15,22,24-28,41,44H,10-11,13-14H2,1-7H3/t15?,22-,24+,25-,26-,27+,28+,31+,32+,33-,34+/m1/s1 |
| Inchi Key | UBWYYWMJKGSEOR-GIUDFREZSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.07 |
| TPSA | 237.45 |
| HBD | 2 |
| HBA | 17 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 1 |
| Heavy Atoms | 51 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 17 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10219 | 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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