General Characteristics
| NatID | 488 |
| Common Name | 15 hydroxybacrilactone |
| Molecular Formula | C20H26O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 378.168 g/mol |
| Other names | 188831-07-4 |
Representations
| Smiles | C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@@H]3[C@@]1(C)CCC1=CC(O)OC1=O |
| Inchi | InChI=1S/C20H26O7/c1-10-14(22)8-20-9-26-18(25)12(20)3-4-13(21)16(20)19(10,2)6-5-11-7-15(23)27-17(11)24/h3,7,10,13-16,21-23H,4-6,8-9H2,1-2H3/t10-,13+,14-,15?,16-,19+,20-/m1/s1 |
| Inchi Key | GMGAHTBITASRRA-AYLSUALRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.83 |
| TPSA | 113.29 |
| HBD | 3 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9749 | 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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