General Characteristics
| NatID | 1033 |
| Common Name | NatID_1033 |
| Molecular Formula | C20H26O4 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 330.183 g/mol |
| Other names |
Representations
| Smiles | CC(C)=CC(=O)O[C@H]1CC[C@H]2C(=O)c3occ(C)c3C[C@]2(C)[C@H]1C |
| Inchi | InChI=1S/C20H26O4/c1-11(2)8-17(21)24-16-7-6-15-18(22)19-14(12(3)10-23-19)9-20(15,5)13(16)4/h8,10,13,15-16H,6-7,9H2,1-5H3/t13-,15-,16-,20+/m0/s1 |
| Inchi Key | PXMQEUQSUMAFIZ-XCGRYBKZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.26 |
| TPSA | 56.51 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 1 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9161 | Senecio neaei var. incisus | No | Unknown | Pestchanker, M. J., Tonn, C. E., Rossomando, P. C., Giordano, O. S., & Guerreiro, E. (1996). Chemical Differences Between the NewSenecio hualtaranensisand the Closely RelatedS. Fabrisii. Sesquiterpenes and Pyrrolizidine Alkaloids in Three Further Species. Natural Product Letters, 8(1), 33–38. https://doi.org/10.1080/10575639608043236 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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