General Characteristics
| NatID | 1628 |
| Common Name | NatID_1628 |
| Molecular Formula | C28H40O7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 488.277 g/mol |
| Other names | 1659319-88-6 |
Representations
| Smiles | C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2[C@@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O |
| Inchi | InChI=1S/C28H40O7/c1-24-12-15(19(13-24)35-23(32)27(24,4)33)22-18(29)11-17-14-10-21(31)28(34)8-5-6-20(30)26(28,3)16(14)7-9-25(17,22)2/h5-6,14-19,21-22,29,31,33-34H,7-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,21-,22+,24-,25+,26+,27+,28+/m1/s1 |
| Inchi Key | ISAXWHBMHUKBBS-QZEZZALVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.14 |
| TPSA | 124.29 |
| HBD | 4 |
| HBA | 7 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10326 | 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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