General Characteristics
| NatID | 1425 |
| Common Name | NatID_1425 |
| Molecular Formula | C51H76O18 |
| Chemical Class | Steroids and steroid derivatives > Vitamin D and derivatives |
| Molecular Weight | 976.503 g/mol |
| Other names | 478272-80-9 |
Representations
| Smiles | CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]1OC(C)=O)C[C@H]1[C@@H]3C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]4[C@@]3(C)CC[C@@H]12 |
| Inchi | InChI=1S/C51H76O18/c1-23-13-18-51(58-22-23)24(2)40-39(69-51)21-36-34-20-38(37-19-33(61-27(5)52)14-16-49(37,11)35(34)15-17-50(36,40)12)67-47-46(66-32(10)57)44(42(26(4)59-47)63-29(7)54)68-48-45(65-31(9)56)43(64-30(8)55)41(25(3)60-48)62-28(6)53/h23-26,33-48H,13-22H2,1-12H3/t23-,24+,25+,26-,33+,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47+,48+,49-,50+,51-/m1/s1 |
| Inchi Key | PDLVHRBJKFTOLX-CBNOTFNOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.89 |
| TPSA | 213.18 |
| HBD | 0 |
| HBA | 18 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 0 |
| Heavy Atoms | 69 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 18 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10058 | Solanum chrysotrichum | No | Low | Zamilpa, A., Tortoriello, J., Navarro, V., Delgado, G., & Alvarez, L. (2002). Five New Steroidal Saponins from Solanum chrysotrichum Leaves and Their Antimycotic Activity. Journal of Natural Products, 65(12), 1815–1819. https://doi.org/10.1021/np020261h |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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