General Characteristics
| NatID | 184 |
| Common Name | Santhemoidin A |
| Molecular Formula | C22H24O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 400.152 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)c3ccoc3)[C@@H]12 |
| Inchi | InChI=1S/C22H24O7/c1-12-5-6-17(27-15(4)23)13(2)10-19-20(14(3)21(24)28-19)18(9-12)29-22(25)16-7-8-26-11-16/h5,7-8,10-11,17-20H,3,6,9H2,1-2,4H3/t17-,18+,19+,20+/m0/s1 |
| Inchi Key | GCDJINODTXYWBW-MTQWCTHYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.52 |
| TPSA | 92.04 |
| HBD | 0 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 1 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9844 | Schkuhria pinnata | No | High | Pacciaroni, A. D. V., Sosa, V. E., Espinar, L. A., & Oberti, J. C. (1995). Sesquiterpene lactones from Schkuhria pinnata. Phytochemistry, 39(1), 127–131. https://doi.org/10.1016/0031-9422(94)00914-f |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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