General Characteristics
2D structure
NatID 1430
Common Name NatID_1430
Molecular Formula C33H54O8
Chemical Class Steroids and steroid derivatives > Steroidal glycosides
Molecular Weight 578.382 g/mol
Other names 478298-14-5

 

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]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/C33H54O8/c1-16-6-11-33(38-15-16)17(2)26-25(41-33)14-22-20-13-24(40-30-29(37)28(36)27(35)18(3)39-30)23-12-19(34)7-9-31(23,4)21(20)8-10-32(22,26)5/h16-30,34-37H,6-15H2,1-5H3/t16-,17+,18-,19+,20-,21+,22+,23-,24+,25+,26+,27-,28+,29-,30+,31-,32+,33-/m1/s1
Inchi Key UJJOTHZQHRLIPY-ZMFXEAAYSA-N
3D Structure

 

Calculated Properties
clogP 3.62
TPSA 117.84
HBD 4
HBA 8
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 41
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10063 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