General Characteristics
| NatID | 17 |
| Common Name | 12β-ethoxy-ent-kaur-9(11),16-dien-19-oic_acid |
| Molecular Formula | C22H32O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 344.235 g/mol |
| Other names |
Representations
| Smiles | C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=C[C@@H](OCC)[C@@H]1C3 |
| Inchi | InChI=1S/C22H32O3/c1-5-25-16-11-18-20(3)8-6-9-21(4,19(23)24)17(20)7-10-22(18)12-14(2)15(16)13-22/h11,15-17H,2,5-10,12-13H2,1,3-4H3,(H,23,24)/t15-,16-,17-,20-,21-,22-/m1/s1 |
| Inchi Key | SEBSSAWZGCYWIL-HCWNLPEPSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.98 |
| TPSA | 46.53 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9771 | Aldama tucumanensis | No | High | Meragelman, K. M., Espinar, L. A., Sosa, V. E., Uriburu, M. L., & de la Fuente, J. R. (1996). Terpenoid constituents of Viguiera tucumanensis. Phytochemistry, 41(2), 499–502. https://doi.org/10.1016/0031-9422(95)00584-6 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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