General Characteristics
| NatID | 1531 |
| Common Name | NatID_1531 |
| Molecular Formula | C30H38O11 |
| Chemical Class | Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| Molecular Weight | 574.241 g/mol |
| Other names | 1620637-86-6 |
Representations
| Smiles | CC(=O)OC1[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)C[C@@H](C)[C@@]13OC2(C)C |
| Inchi | InChI=1S/C30H38O11/c1-15-14-21(36-16(2)31)24(40-27(35)20-12-10-9-11-13-20)29(8)26(39-19(5)34)23(37-17(3)32)22-25(38-18(4)33)30(15,29)41-28(22,6)7/h9-13,15,21-26H,14H2,1-8H3/t15-,21+,22-,23-,24+,25?,26-,29+,30-/m1/s1 |
| Inchi Key | WXQNUHPUEHYUDH-OQEDADPDSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.16 |
| TPSA | 140.73 |
| HBD | 0 |
| HBA | 11 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 1 |
| Heavy Atoms | 41 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 11 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10211 | 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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