General Characteristics
| NatID | 1661 |
| Common Name | NatID_1661 |
| Molecular Formula | C28H32O7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 480.215 g/mol |
| Other names | 176772-33-1 |
Representations
| Smiles | CC1=C(C)[C@]2(OC1=O)C(=O)C(CO)=C1CC[C@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4C[C@@]2(O)[C@]13C |
| Inchi | InChI=1S/C28H32O7/c1-13-14(2)28(35-23(13)32)22(31)16(12-29)18-8-7-17-15-10-21-26(34-21)9-5-6-20(30)25(26,4)19(15)11-27(28,33)24(17,18)3/h5-6,15,17,19,21,29,33H,7-12H2,1-4H3/t15-,17-,19-,21+,24-,25-,26+,27+,28-/m0/s1 |
| Inchi Key | SBNWCYKGUDBJMB-TWAXEHJUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.35 |
| TPSA | 113.43 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10362 | 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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