General Characteristics
| NatID | 1592 |
| Common Name | NatID_1592 |
| Molecular Formula | C28H38O5 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 454.272 g/mol |
| Other names | 161127-59-9 |
Representations
| Smiles | C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CC=C[C@H](O)[C@]13C)[C@H](O)C[C@]1(C)O[C@]1(C)CO |
| Inchi | InChI=1S/C28H38O5/c1-16(22(30)14-25(2)26(3,15-29)33-25)17-7-9-19-18(12-17)8-10-21-20(19)13-24-28(32-24)11-5-6-23(31)27(21,28)4/h5-7,9,12,16,20-24,29-31H,8,10-11,13-15H2,1-4H3/t16-,20-,21-,22+,23-,24-,25-,26+,27-,28-/m0/s1 |
| Inchi Key | UZVGKTQAPGWELO-UUOAMDJISA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.60 |
| TPSA | 85.75 |
| HBD | 3 |
| HBA | 5 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 1 |
| Heavy Atoms | 33 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10278 | Salpichroa origanifolia | No | Low | Veleiro, A. S., Burton, G., Bonetto, G. M., Gil, R. R., & Oberti, J. C. (1994). New Withanolides from Salpichroa origanifolia. Journal of Natural Products, 57(12), 1741–1745. https://doi.org/10.1021/np50114a022 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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