General Characteristics
| NatID | 1620 |
| Common Name | NatID_1620 |
| Molecular Formula | C28H40O8 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 504.272 g/mol |
| Other names | 239440-64-3 |
Representations
| Smiles | C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C(=O)C=CC[C@]1(O)[C@@H](O)[C@@H]3O |
| Inchi | InChI=1S/C28H40O8/c1-13(17-12-24(2)27(5,36-24)23(33)35-17)14-8-9-15-20-16(11-19(30)25(14,15)3)26(4)18(29)7-6-10-28(26,34)22(32)21(20)31/h6-7,13-17,19-22,30-32,34H,8-12H2,1-5H3/t13-,14+,15-,16-,17+,19-,20-,21+,22-,24-,25+,26-,27+,28-/m0/s1 |
| Inchi Key | ZNDWVAWNGJHBAF-JXAVBFHVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.52 |
| TPSA | 136.82 |
| HBD | 4 |
| HBA | 8 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10318 | 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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