General Characteristics
| NatID | 1415 |
| Common Name | NatID_1415 |
| Molecular Formula | C29H39ClO7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 534.238 g/mol |
| Other names | 165689-29-2 |
Representations
| Smiles | CO[C@@]12C[C@H]3[C@@H](C[C@H](Cl)[C@]4(O)CC=CC(=O)[C@]34C)[C@@H]3CC[C@@](O)([C@@H]([C@H]4CC(C)=C(C)C(=O)O4)CO1)[C@]32C |
| Inchi | InChI=1S/C29H39ClO7/c1-15-11-21(37-24(32)16(15)2)20-14-36-29(35-5)13-19-17(18-8-10-27(20,33)26(18,29)4)12-22(30)28(34)9-6-7-23(31)25(19,28)3/h6-7,17-22,33-34H,8-14H2,1-5H3/t17-,18-,19-,20+,21+,22-,25-,26-,27+,28+,29-/m0/s1 |
| Inchi Key | CQMDERLLDANWCX-APOYTBMNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.69 |
| TPSA | 102.29 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 37 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10048 | Jaborosa sativa | No | Low | Bonetto, G. M., Gil, R. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (1995). Novel Withanolides from Jaborosa sativa. Journal of Natural Products, 58(5), 705–711. https://doi.org/10.1021/np50119a008 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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