General Characteristics
| NatID | 1663 |
| Common Name | NatID_1663 |
| Molecular Formula | C28H33ClO7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 516.191 g/mol |
| Other names | 176772-35-3 |
Representations
| Smiles | CC1=C(C)[C@]2(OC1=O)C(=O)C(CO)=C1CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@]13C |
| Inchi | InChI=1S/C28H33ClO7/c1-13-14(2)28(36-23(13)34)22(33)16(12-30)18-8-7-17-15-10-21(32)26(29)9-5-6-20(31)25(26,4)19(15)11-27(28,35)24(17,18)3/h5-6,15,17,19,21,30,32,35H,7-12H2,1-4H3/t15-,17-,19-,21+,24-,25-,26-,27+,28-/m0/s1 |
| Inchi Key | LKQSVMUDBNFDIC-XCNGFFQBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.55 |
| TPSA | 121.13 |
| HBD | 3 |
| HBA | 7 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10364 | 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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