General Characteristics
| NatID | 1023 |
| Common Name | NatID_1023 |
| Molecular Formula | C21H28O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 344.199 g/mol |
| Other names |
Representations
| Smiles | COC(=O)C1=C[C@H]2C[C@H]3[C@]1(CC[C@@H](C)[C@]3(C)CCc1ccoc1)CO2 |
| Inchi | InChI=1S/C21H28O4/c1-14-4-8-21-13-25-16(10-17(21)19(22)23-3)11-18(21)20(14,2)7-5-15-6-9-24-12-15/h6,9-10,12,14,16,18H,4-5,7-8,11,13H2,1-3H3/t14-,16+,18-,20+,21-/m1/s1 |
| Inchi Key | YGUFDNBHUGMQGQ-AGNNOJMTSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.15 |
| TPSA | 48.67 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9137 | 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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