General Characteristics
| NatID | 1427 |
| Common Name | NatID_1427 |
| Molecular Formula | C33H50O8 |
| Chemical Class | Steroids and steroid derivatives > Vitamin D and derivatives |
| Molecular Weight | 574.351 g/mol |
| Other names | 478272-82-1 |
Representations
| Smiles | CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(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/C33H50O8/c1-17-12-29(40-21(5)36)33(37-16-17)18(2)30-28(41-33)15-25-23-14-27(39-20(4)35)26-13-22(38-19(3)34)8-10-31(26,6)24(23)9-11-32(25,30)7/h17-18,22-30H,8-16H2,1-7H3/t17-,18+,22+,23-,24+,25+,26-,27+,28+,29+,30+,31-,32+,33+/m1/s1 |
| Inchi Key | WANHQRZXVMDVFF-XBWKSDHRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.45 |
| TPSA | 97.36 |
| HBD | 0 |
| HBA | 8 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 41 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10060 | 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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