General Characteristics
| NatID | 960 |
| Common Name | NatID_960 |
| Molecular Formula | C20H32O3 |
| Chemical Class | Prenol lipids > Retinoids |
| Molecular Weight | 320.235 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O |
| Inchi | InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h7,13,15-16H,6,8-12H2,1-5H3,(H,22,23)/t13-,15-,16-,20+/m0/s1 |
| Inchi Key | LGOBAIBEBCMDCC-XCGRYBKZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.86 |
| TPSA | 54.37 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9047 | 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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