General Characteristics
| NatID | 1431 |
| Common Name | NatID_1431 |
| Molecular Formula | C39H64O12 |
| Chemical Class | Steroids and steroid derivatives > Steroidal glycosides |
| Molecular Weight | 724.440 g/mol |
| Other names | 478298-15-6 |
Representations
| Smiles | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C)O[C@@H](O[C@H]3C[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@@]4(C)CC[C@H](O)C[C@H]34)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
| Inchi | InChI=1S/C39H64O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(25-13-21(40)8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-33(45)34(30(42)20(4)48-36)50-35-32(44)31(43)29(41)19(3)47-35/h17-36,40-45H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,22-,23+,24+,25-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-/m1/s1 |
| Inchi Key | XASDQEOMZDFLDT-IMQXSPIJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.47 |
| TPSA | 176.76 |
| HBD | 6 |
| HBA | 12 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 51 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10064 | 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 |
|---|---|---|---|---|
| Loading... | ||||