General Characteristics
| NatID | 1424 |
| Common Name | NatID_1424 |
| Molecular Formula | C41H62O12 |
| Chemical Class | Steroids and steroid derivatives > Vitamin D and derivatives |
| Molecular Weight | 746.424 g/mol |
| Other names | 478272-79-6 |
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](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/C41H62O12/c1-20-10-15-41(46-19-20)21(2)34-33(53-41)18-30-28-17-32(31-16-27(48-23(4)42)11-13-39(31,8)29(28)12-14-40(30,34)9)52-38-37(51-26(7)45)36(50-25(6)44)35(22(3)47-38)49-24(5)43/h20-22,27-38H,10-19H2,1-9H3/t20-,21+,22-,27+,28-,29+,30+,31-,32+,33+,34+,35-,36+,37-,38+,39-,40+,41-/m1/s1 |
| Inchi Key | JDHYEYDMHGESJO-HUIGHNEHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.90 |
| TPSA | 142.12 |
| HBD | 0 |
| HBA | 12 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 53 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10057 | 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... | ||||