General Characteristics
| NatID | 1660 |
| Common Name | NatID_1660 |
| Molecular Formula | C28H33ClO6 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 500.197 g/mol |
| Other names | 176772-32-0 |
Representations
| Smiles | CC1=C2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4C[C@@](O)([C@]23C)[C@@]2(OC(=O)C(C)=C2C)C1=O |
| Inchi | InChI=1S/C28H33ClO6/c1-13-15(3)28(35-23(13)33)22(32)14(2)17-8-9-18-16-11-21(31)26(29)10-6-7-20(30)25(26,5)19(16)12-27(28,34)24(17,18)4/h6-7,16,18-19,21,31,34H,8-12H2,1-5H3/t16-,18-,19-,21+,24+,25-,26-,27+,28-/m0/s1 |
| Inchi Key | MVBGXFNBAXISLW-TWZBKPIQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.58 |
| TPSA | 100.90 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10361 | 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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