General Characteristics
| NatID | 961 |
| Common Name | NatID_961 |
| Molecular Formula | C25H40O6 |
| Chemical Class | Prenol lipids > Retinoids |
| Molecular Weight | 436.282 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](OC(C)=O)[C@H](OC(C)=O)C[C@]12C |
| Inchi | InChI=1S/C25H40O6/c1-15(13-22(28)29-8)9-11-19-16(2)10-12-21-24(5,6)23(31-18(4)27)20(30-17(3)26)14-25(19,21)7/h10,15,19-21,23H,9,11-14H2,1-8H3/t15-,19-,20+,21-,23+,25+/m0/s1 |
| Inchi Key | NCOBZPULQYUSBH-BTYBPRHBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.85 |
| TPSA | 78.90 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 0 |
| Heavy Atoms | 31 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9048 | 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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