General Characteristics
| NatID | 964 |
| Common Name | NatID_964 |
| Molecular Formula | C22H38O6S |
| Chemical Class | Prenol lipids > Retinoids |
| Molecular Weight | 430.239 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)[C@H](OS(C)(=O)=O)C[C@]12C |
| Inchi | InChI=1S/C22H38O6S/c1-14(12-19(23)27-6)8-10-16-15(2)9-11-18-21(3,4)20(24)17(13-22(16,18)5)28-29(7,25)26/h9,14,16-18,20,24H,8,10-13H2,1-7H3/t14-,16-,17+,18-,20+,22+/m0/s1 |
| Inchi Key | YIYHMHJSQFHNEF-NDDBDAGUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.69 |
| TPSA | 89.90 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 0 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9051 | 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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