General Characteristics
| NatID | 276 |
| Common Name | Tucumanoic Acid |
| Molecular Formula | C20H34O5 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 354.241 g/mol |
| Other names |
Representations
| Smiles | CC(=CC(=O)O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H](O)[C@]2(C)O |
| Inchi | InChI=1S/C20H34O5/c1-12(10-16(22)23)6-8-18(3)13(2)7-9-19(4)15(18)11-14(21)17(24)20(19,5)25/h10,13-15,17,21,24-25H,6-9,11H2,1-5H3,(H,22,23)/t13-,14-,15-,17-,18+,19-,20+/m1/s1 |
| Inchi Key | CEDNNIXKNUOVGD-XSINAMBDSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.73 |
| TPSA | 97.99 |
| HBD | 4 |
| HBA | 4 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9924 | Baccharis tucumanensis | No | High | Rossomando, P. C., Giordano, O. S., Espiñeira, J., & Joseph-Nathan, P. (1985). A diterpene acid from baccharis tucumanensis. Phytochemistry, 24(4), 787–790. https://doi.org/10.1016/s0031-9422(00)84895-5 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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