General Characteristics
| NatID | 1632 |
| Common Name | NatID_1632 |
| Molecular Formula | C28H37ClO6 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 504.228 g/mol |
| Other names | 1659319-92-2 |
Representations
| Smiles | C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@H]1CC(=O)[C@@H]2[C@@H]1C[C@@]2(C)C(=O)O[C@@H]1C[C@]2(C)O |
| Inchi | InChI=1S/C28H37ClO6/c1-24-9-7-16-14(10-21(32)28(29)8-5-6-20(31)27(16,28)4)17(24)11-18(30)22(24)15-12-25(2)23(33)35-19(15)13-26(25,3)34/h5-6,14-17,19,21-22,32,34H,7-13H2,1-4H3/t14-,15-,16+,17+,19-,21-,22+,24+,25+,26+,27+,28+/m1/s1 |
| Inchi Key | PGXYTGWDRQUDDD-JQWXHKPOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.59 |
| TPSA | 100.90 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10330 | Nicandra john-tyleriana | No | Low | Gutiérrez Nicolás, F., Reyes, G., Audisio, M. C., Uriburu, M. L., Leiva González, S., Barboza, G. E., & Nicotra, V. E. (2015). Withanolides with Antibacterial Activity from Nicandra john-tyleriana. Journal of Natural Products, 78(2), 250–257. https://doi.org/10.1021/np500824f |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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