General Characteristics
| NatID | 680 |
| Common Name | mexicanin I |
| Molecular Formula | C15H18O4 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 262.121 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2C[C@@H](C)C3C=CC(=O)[C@@]3(C)[C@H](O)[C@H]12 |
| Inchi | InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9?,10+,12-,13-,15+/m1/s1 |
| Inchi Key | ZVLOPMNVFLSSAA-ZLINIKPSSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.25 |
| TPSA | 63.60 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 19 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10039 | Gaillardia tontalensis | No | Unknown | Petenatti, E. M., Pestchanker, M. J., Del Vitto, L. A., & Guerreiro, E. (1996). Chemotaxonomy of the argentinian species of Gaillardia. Phytochemistry, 42(5), 1367–1368. https://doi.org/10.1016/0031-9422(96)00104-5 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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