General Characteristics
| NatID | 1378 |
| Common Name | NatID_1378 |
| Molecular Formula | C22H34O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 346.251 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC[C@]12C=C[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@H]3CC1)C2 |
| Inchi | InChI=1S/C22H34O3/c1-16(24)25-15-21-9-5-18-20(3)8-4-7-19(2,14-23)17(20)6-10-22(18,13-21)12-11-21/h11-12,17-18,23H,4-10,13-15H2,1-3H3/t17-,18-,19+,20-,21+,22+/m1/s1 |
| Inchi Key | UZCNEKYYWBFMSI-BTOHRNCKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.49 |
| TPSA | 46.53 |
| HBD | 1 |
| HBA | 3 |
| 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 |
|---|---|---|---|---|
| 9849 | Petunia patagonica | No | High | Guerreiro, E., De Fernandez, J., & Giordano, O. S. (1984). Beyerene derivatives and other constituents from Petunia patagonica. Phytochemistry, 23(12), 2871–2873. https://doi.org/10.1016/0031-9422(84)83032-0 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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