General Characteristics
| NatID | 486 |
| Common Name | 1-deoxybacrispine |
| Molecular Formula | C20H26O4 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 330.183 g/mol |
| Other names | 78499-91-9 |
Representations
| Smiles | C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CCc1ccoc1 |
| Inchi | InChI=1S/C20H26O4/c1-13-16(21)10-20-12-24-18(22)15(20)4-3-5-17(20)19(13,2)8-6-14-7-9-23-11-14/h4,7,9,11,13,16-17,21H,3,5-6,8,10,12H2,1-2H3/t13-,16-,17-,19+,20-/m1/s1 |
| Inchi Key | AQIUXCCPCWXHJS-WNRRLTEBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.50 |
| TPSA | 59.67 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 1 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9750 | Baccharis crispa | No | Very High | Ceñal, J. P., Giordano, O. S., Rossomando, P. C., & Tonn, C. E. (1997). Neoclerodane Diterpenes from Baccharis crispa. Journal of Natural Products, 60(5), 490–492. https://doi.org/10.1021/np970003y |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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