General Characteristics
| NatID | 1422 |
| Common Name | NatID_1422 |
| Molecular Formula | C50H74O18 |
| Chemical Class | Steroids and steroid derivatives > Vitamin D and derivatives |
| Molecular Weight | 962.488 g/mol |
| Other names | 478272-77-4 |
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]3OC[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/C50H74O18/c1-23-12-17-50(58-21-23)24(2)40-38(68-50)20-35-33-19-37(36-18-32(60-26(4)51)13-15-48(36,10)34(33)14-16-49(35,40)11)66-47-45(65-31(9)56)43(41(25(3)59-47)62-28(6)53)67-46-44(64-30(8)55)42(63-29(7)54)39(22-57-46)61-27(5)52/h23-25,32-47H,12-22H2,1-11H3/t23-,24+,25-,32+,33-,34+,35+,36-,37+,38+,39-,40+,41-,42+,43+,44-,45-,46+,47+,48-,49+,50-/m1/s1 |
| Inchi Key | FFVICXZZFWNTFE-QKEDSWERSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.50 |
| TPSA | 213.18 |
| HBD | 0 |
| HBA | 18 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 0 |
| Heavy Atoms | 68 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 18 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10055 | 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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