General Characteristics
| NatID | 1428 |
| Common Name | NatID_1428 |
| Molecular Formula | C38H62O12 |
| Chemical Class | Steroids and steroid derivatives > Steroidal glycosides |
| Molecular Weight | 710.424 g/mol |
| Other names | 478298-12-3 |
Representations
| Smiles | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 |
| Inchi | InChI=1S/C38H62O12/c1-17-6-11-38(46-15-17)18(2)28-27(50-38)14-23-21-13-26(24-12-20(39)7-9-36(24,4)22(21)8-10-37(23,28)5)48-35-32(44)33(29(41)19(3)47-35)49-34-31(43)30(42)25(40)16-45-34/h17-35,39-44H,6-16H2,1-5H3/t17-,18+,19-,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37+,38-/m1/s1 |
| Inchi Key | SZRYARBVBSFVQW-BJSVOLHCSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.08 |
| TPSA | 176.76 |
| HBD | 6 |
| HBA | 12 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 50 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10061 | 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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