General Characteristics
| NatID | 498 |
| Common Name | NatID_498 |
| Molecular Formula | C20H24O3 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 312.173 g/mol |
| Other names |
Representations
| Smiles | C[C@@H]1CC[C@@]23COC(=O)C2=CC=C[C@@H]3[C@@]1(C)CCc1ccoc1 |
| Inchi | InChI=1S/C20H24O3/c1-14-6-10-20-13-23-18(21)16(20)4-3-5-17(20)19(14,2)9-7-15-8-11-22-12-15/h3-5,8,11-12,14,17H,6-7,9-10,13H2,1-2H3/t14-,17-,19+,20-/m1/s1 |
| Inchi Key | NLSPLEIAOWRBOI-SIKIZQCASA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.30 |
| TPSA | 39.44 |
| HBD | 0 |
| HBA | 3 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 1 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9136 | Baccharis flabellata | No | Very High | Juan Hikawczuk, V. E., Rossomando, P. C., Giordano, O. S., & Saad, J. R. (2002). neo-Clerodane diterpenoids from Baccharis flabellata. Phytochemistry, 61(4), 389–394. https://doi.org/10.1016/s0031-9422(02)00241-8 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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