General Characteristics
| NatID | 1423 |
| Common Name | NatID_1423 |
| Molecular Formula | C40H60O12 |
| Chemical Class | Steroids and steroid derivatives > Vitamin D and derivatives |
| Molecular Weight | 732.408 g/mol |
| Other names | 478272-78-5 |
Representations
| Smiles | CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(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/C40H60O12/c1-20-9-14-40(46-18-20)21(2)34-32(52-40)17-29-27-16-31(30-15-26(47-22(3)41)10-12-38(30,7)28(27)11-13-39(29,34)8)51-37-36(50-25(6)44)35(49-24(5)43)33(19-45-37)48-23(4)42/h20-21,26-37H,9-19H2,1-8H3/t20-,21+,26+,27-,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-,39+,40-/m1/s1 |
| Inchi Key | QYBNLYVMQXAIQI-UQXWJWIFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.51 |
| TPSA | 142.12 |
| HBD | 0 |
| HBA | 12 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 52 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10056 | 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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