General Characteristics
| NatID | 1426 |
| Common Name | NatID_1426 |
| Molecular Formula | C53H78O20 |
| Chemical Class | Steroids and steroid derivatives > Vitamin D and derivatives |
| Molecular Weight | 1034.509 g/mol |
| Other names | 478272-81-0 |
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(OC[C@H](C)C[C@@H]5OC(C)=O)[C@@H](C)[C@@H]4[C@@]3(C)CC[C@@H]12 |
| Inchi | InChI=1S/C53H78O20/c1-23-18-41(65-28(6)55)53(61-22-23)24(2)42-40(73-53)21-37-35-20-39(38-19-34(64-27(5)54)14-16-51(38,12)36(35)15-17-52(37,42)13)71-49-48(70-33(11)60)46(44(26(4)62-49)67-30(8)57)72-50-47(69-32(10)59)45(68-31(9)58)43(25(3)63-50)66-29(7)56/h23-26,34-50H,14-22H2,1-13H3/t23-,24+,25+,26-,34+,35-,36+,37+,38-,39+,40+,41+,42+,43+,44-,45-,46+,47-,48-,49+,50+,51-,52+,53+/m1/s1 |
| Inchi Key | FGIHOLQBTQBJKH-UKMUIFMCSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.43 |
| TPSA | 239.48 |
| HBD | 0 |
| HBA | 20 |
| Rotatable Bonds | 11 |
| Aromatic Rings | 0 |
| Heavy Atoms | 73 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 20 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10059 | 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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