General Characteristics
| NatID | 1662 |
| Common Name | NatID_1662 |
| Molecular Formula | C28H32O6 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 464.220 g/mol |
| Other names | 176772-34-2 |
Representations
| Smiles | CC1=C(C)[C@]2(OC1=O)C(=O)C(CO)=C1CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@]13C |
| Inchi | InChI=1S/C28H32O6/c1-14-15(2)28(34-24(14)32)23(31)18(13-29)20-11-10-19-17-9-8-16-6-5-7-22(30)25(16,3)21(17)12-27(28,33)26(19,20)4/h5,7-8,17,19,21,29,33H,6,9-13H2,1-4H3/t17-,19-,21-,25-,26-,27+,28-/m0/s1 |
| Inchi Key | WEGSTRJZXDTPCG-JQOZULIVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.14 |
| TPSA | 100.90 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10363 | Jaborosa reflexa | No | Low | Cirigliano, A. M., Veleiro, A. S., Bonetto, G. M., Oberti, J. C., & Burton, G. (1996). Spiranoid Withanolides from Jaborosa runcinata and Jaborosa araucana. Journal of Natural Products, 59(8), 717–721. https://doi.org/10.1021/np960210i |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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