General Characteristics
| NatID | 1127 |
| Common Name | NatID_1127 |
| Molecular Formula | C22H28O8 |
| Chemical Class | Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| Molecular Weight | 420.178 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2OC(=O)C=C(C)C)OC1=O |
| Inchi | InChI=1S/C22H28O8/c1-12(2)8-18(24)28-16-9-13(3)22(26)7-6-21(5,30-22)10-17-19(16)15(20(25)29-17)11-27-14(4)23/h8,10,13,16,26H,6-7,9,11H2,1-5H3/b17-10+/t13-,16+,21-,22+/m1/s1 |
| Inchi Key | OAZWWLIYVVFMRD-JXRWWANWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.46 |
| TPSA | 108.36 |
| HBD | 1 |
| HBA | 8 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9310 | Vernonanthura pinguis | No | Unknown | Borkosky, S., Bardón, A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1997). Glaucolides, hirsutinolides and other sesquiterpene lactones from Vernonanthura pinguis. Phytochemistry, 44(3), 465–470. https://doi.org/10.1016/s0031-9422(96)00481-5 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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