General Characteristics
| NatID | 957 |
| Common Name | NatID_957 |
| Molecular Formula | C20H34O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 338.246 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O |
| Inchi | InChI=1S/C20H34O4/c1-12(10-17(22)23)6-8-14-13(2)7-9-16-19(3,4)18(24)15(21)11-20(14,16)5/h7,12,14-16,18,21,24H,6,8-11H2,1-5H3,(H,22,23)/t12-,14-,15+,16-,18+,20+/m0/s1 |
| Inchi Key | OFZLWKQJQGKQGV-DDZGDYKISA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.62 |
| TPSA | 77.76 |
| HBD | 3 |
| HBA | 3 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9044 | 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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