General Characteristics
| NatID | 1625 |
| Common Name | NatID_1625 |
| Molecular Formula | C28H37ClO6 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 504.228 g/mol |
| Other names | 1652601-56-3 |
Representations
| Smiles | CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2C(=O)C[C@H]3[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 |
| Inchi | InChI=1S/C28H37ClO6/c1-14-10-21(35-25(34)17(14)13-30)15(2)24-20(31)12-19-16-11-23(33)28(29)8-5-6-22(32)27(28,4)18(16)7-9-26(19,24)3/h5-6,15-16,18-19,21,23-24,30,33H,7-13H2,1-4H3/t15-,16-,18+,19+,21-,23-,24+,26+,27+,28+/m1/s1 |
| Inchi Key | NSPHUXHTGQTPPN-DGWXOGPHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.76 |
| TPSA | 100.90 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10323 | 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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