General Characteristics
| NatID | 1760 |
| Common Name | NatID_1760 |
| Molecular Formula | C28H36O6 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 468.251 g/mol |
| Other names | 951755-47-8 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)C[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@@H]3CC[C@@](O)([C@@H]2C)[C@]31C |
| Inchi | InChI=1S/C28H36O6/c1-15-13-27(33-23(30)16(15)2)17(3)26(31)12-11-20-19-10-9-18-7-6-8-22(29)24(18,4)21(19)14-28(32,34-27)25(20,26)5/h6,8-9,17,19-21,31-32H,7,10-14H2,1-5H3/t17-,19-,20-,21-,24-,25-,26+,27+,28-/m0/s1 |
| Inchi Key | DVAOZDXOONOKIG-WJKLUFFNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.97 |
| TPSA | 93.06 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10484 | Jaborosa kurtzii | No | Low | Ramacciotti, N. S., & Nicotra, V. E. (2007). Withanolides from Jaborosa kurtzii. Journal of Natural Products, 70(9), 1513–1515. https://doi.org/10.1021/np0701780 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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