General Characteristics
| NatID | 1590 |
| Common Name | NatID_1590 |
| Molecular Formula | C20H34O2 |
| Chemical Class | Prenol lipids > Triterpenoids |
| Molecular Weight | 306.256 g/mol |
| Other names | 133005-15-9 |
Representations
| Smiles | C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(CO)[C@@H]3CC[C@@]2(C)O1 |
| Inchi | InChI=1S/C20H34O2/c1-6-18(3)12-8-16-19(4)11-7-10-17(2,14-21)15(19)9-13-20(16,5)22-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,17-,18+,19-,20+/m0/s1 |
| Inchi Key | MONXCRDSDZQGGT-HMGBVJPOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.72 |
| TPSA | 29.46 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10275 | Grindelia scorzonerifolia | No | Low | Ybarra, M. I., Popich, S., Borkosky, S. A., Asakawa, Y., & Bardón, A. (2005). Manoyl Oxide Diterpenoids from Grindelia scorzonerifolia. Journal of Natural Products, 68(4), 554–558. https://doi.org/10.1021/np040174k |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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