General Characteristics
2D structure
NatID 1432
Common Name NatID_1432
Molecular Formula C39H64O13
Chemical Class Steroids and steroid derivatives > Steroidal glycosides
Molecular Weight 740.435 g/mol
Other names 478298-16-7

 

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(OC[C@H](C)C[C@@H]7O)[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/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3/t16-,17+,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 DRLHUZGVDNWMNU-ZGIVRYFZSA-N
3D Structure

 

Calculated Properties
clogP 1.44
TPSA 196.99
HBD 7
HBA 13
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 52
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 13

 

Experiments
EID Source Semisynthetic? Confidence level References
10065 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