General Characteristics
| NatID | 963 |
| Common Name | NatID_963 |
| Molecular Formula | C21H36O3 |
| Chemical Class | Prenol lipids > Retinoids |
| Molecular Weight | 336.266 g/mol |
| Other names |
Representations
| Smiles | COC(=O)C[C@@H](C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C |
| Inchi | InChI=1S/C21H36O3/c1-14(13-19(23)24-6)7-9-16-15(2)8-10-17-20(3,4)18(22)11-12-21(16,17)5/h8,14,16-18,22H,7,9-13H2,1-6H3/t14-,16-,17-,18-,21+/m0/s1 |
| Inchi Key | POYDSQYENWJRER-GAOXESHGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.74 |
| TPSA | 46.53 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9050 | Baccharis scandens | No | Very High | Gianello, J. C., Pestchanker, M. J., Tonn, C. E., Guo, M., & Giordano, O. S. (1990). 2α,3α-Dihydroxycativic acid, a diterpenoid from Baccharis petiolata. Phytochemistry, 29(2), 656–659. https://doi.org/10.1016/0031-9422(90)85138-6 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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