General Characteristics
| NatID | 489 |
| Common Name | NatID_489 |
| Molecular Formula | C20H22O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 358.142 g/mol |
| Other names |
Representations
| Smiles | C[C@H]1CC[C@@]23C(=O)O[C@@H](C[C@H]2[C@]12C[C@@H](c1ccoc1)OC2=O)[C@H]1O[C@]13C |
| Inchi | InChI=1S/C20H22O6/c1-10-3-5-20-14(7-12(24-17(20)22)15-18(20,2)26-15)19(10)8-13(25-16(19)21)11-4-6-23-9-11/h4,6,9-10,12-15H,3,5,7-8H2,1-2H3/t10-,12-,13-,14-,15+,18+,19-,20-/m0/s1 |
| Inchi Key | KAKQJNJAIGSYIU-XJXMTQFGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.77 |
| TPSA | 78.27 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 1 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9285 | Baccharis artemisioides | No | Very High | Tonn, C. E., Giordano, O. S., Bessalle, R., Frolow, F., & Lavie, D. (1988). The structure of bartemidiolide, a clerodane-type diterpene from Baccharis artemisioides. Phytochemistry, 27(2), 489–491. https://doi.org/10.1016/0031-9422(88)83127-3 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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