General Characteristics
| NatID | 1388 |
| Common Name | NatID_1388 |
| Molecular Formula | C21H36O6 |
| Chemical Class | Fatty Acyls > Fatty alcohol esters |
| Molecular Weight | 384.251 g/mol |
| Other names |
Representations
| Smiles | CC(C)CC(=O)OC(C)C(O)(C(=O)OCC1CCC2CC[C@@H](O)C21)C(C)C |
| Inchi | InChI=1S/C21H36O6/c1-12(2)10-18(23)27-14(5)21(25,13(3)4)20(24)26-11-16-7-6-15-8-9-17(22)19(15)16/h12-17,19,22,25H,6-11H2,1-5H3/t14?,15?,16?,17-,19?,21?/m1/s1 |
| Inchi Key | AGLOPKYDAUKXKM-OTFORVMWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.69 |
| TPSA | 93.06 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9893 | Heliotropium curassavicum var. argentinum | No | High | Davicino, J. G., Pestchanker, M. J., & Giordano, O. S. (1988). Pyrrolizidine alkaloids from Heliotropium curassavicum. Phytochemistry, 27(3), 960–962. https://doi.org/10.1016/0031-9422(88)84137-2 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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