General Characteristics
| NatID | 687 |
| Common Name | 2β-hydroxyhardwickiic acid |
| Molecular Formula | C20H28O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 332.199 g/mol |
| Other names |
Representations
| Smiles | C[C@@H]1CC[C@@]2(C)C(C(=O)O)=C[C@@H](O)CC2[C@@]1(C)CCc1ccoc1 |
| Inchi | InChI=1S/C20H28O4/c1-13-4-7-20(3)16(18(22)23)10-15(21)11-17(20)19(13,2)8-5-14-6-9-24-12-14/h6,9-10,12-13,15,17,21H,4-5,7-8,11H2,1-3H3,(H,22,23)/t13-,15-,17?,19+,20+/m1/s1 |
| Inchi Key | VVCXPQBVJROEEN-DPAZOOIASA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.05 |
| TPSA | 70.67 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9864 | Laennecia sophiifolia | No | High | Simirgiotis, M. J., Favier, L. S., Rossomando, P. C., Giordano, O. S., Tonn, C. E., Padrón, J. I., & Vázquez, J. T. (2000). Diterpenes from Laennecia sophiifolia. Phytochemistry, 55(7), 721–726. https://doi.org/10.1016/s0031-9422(00)00290-9 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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