General Characteristics
| NatID | 1759 |
| Common Name | NatID_1759 |
| Molecular Formula | C28H36O5 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 452.256 g/mol |
| Other names | 951683-19-5 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32C)C1 |
| Inchi | InChI=1S/C28H36O5/c1-15-13-22(33-25(31)16(15)2)17(3)28(32)12-11-20-19-10-9-18-7-6-8-23(29)26(18,4)21(19)14-24(30)27(20,28)5/h6,8-9,17,19-22,32H,7,10-14H2,1-5H3/t17-,19+,20+,21+,22-,26+,27-,28-/m1/s1 |
| Inchi Key | LODKXOXSZZXSNX-XUYMRLARSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.49 |
| TPSA | 80.67 |
| 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 |
|---|---|---|---|---|
| 10483 | 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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