General Characteristics
| NatID | 1621 |
| Common Name | NatID_1621 |
| Molecular Formula | C28H36O6 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 468.251 g/mol |
| Other names | 239440-65-4 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC(=O)[C@@]32C)C1 |
| Inchi | InChI=1S/C28H36O6/c1-13-11-19(33-25(32)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27)24(34-28)23(22)31/h6-7,15-19,22-24,31H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,22-,23-,24-,26+,27-,28-/m0/s1 |
| Inchi Key | GMKKYUOVUDHFQR-PNSKYDRMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.56 |
| TPSA | 93.20 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10319 | Datura ferox | No | Low | Veleiro, A. S., Cirigliano, A. M., Oberti, J. C., & Burton, G. (1999). 7-Hydroxywithanolides from Datura ferox. Journal of Natural Products, 62(7), 1010–1012. https://doi.org/10.1021/np980320k |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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