General Characteristics
2D structure
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