General Characteristics
| NatID | 599 |
| Common Name | NatID_599 |
| Molecular Formula | C28H38O5 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 454.272 g/mol |
| Other names |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 |
| Inchi | InChI=1S/C28H38O5/c1-15-13-21(32-24(30)16(15)2)17(3)27(31)12-9-19-18-14-23-28(33-23)10-6-7-22(29)26(28,5)20(18)8-11-25(19,27)4/h6-7,17-21,23,31H,8-14H2,1-5H3/t17-,18+,19+,20+,21-,23-,25+,26+,27+,28-/m1/s1 |
| Inchi Key | VAPIOEVNHJBIKG-FNMGNDPVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.52 |
| TPSA | 76.13 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 33 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9908 | Jaborosa leucotricha | No | High | Lavie, D., Gottlieb, H. E., Pestchanker, M. J., & Giordano, O. S. (1986). Jaborosalactone L, a withanolide from Jaborosa leucotricha. Phytochemistry, 25(7), 1765–1766. https://doi.org/10.1016/s0031-9422(00)81259-5 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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