General Characteristics
| NatID | 1386 |
| Common Name | NatID_1386 |
| Molecular Formula | C22H35NO7 |
| Chemical Class | |
| Molecular Weight | 425.241 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@@H]1CCN2CC=C(COC(=O)C(O)(C(C)C)C(C)OC(=O)CC(C)C)C12 |
| Inchi | InChI=1S/C22H35NO7/c1-13(2)11-19(25)29-15(5)22(27,14(3)4)21(26)28-12-17-7-9-23-10-8-18(20(17)23)30-16(6)24/h7,13-15,18,20,27H,8-12H2,1-6H3/t15?,18-,20?,22?/m1/s1 |
| Inchi Key | VUSYWQSLHNANEX-BNXBRZOBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.84 |
| TPSA | 102.37 |
| HBD | 1 |
| HBA | 8 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 0 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9891 | 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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