General Characteristics
2D structure
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