General Characteristics
2D structure
NatID 1422
Common Name NatID_1422
Molecular Formula C50H74O18
Chemical Class Steroids and steroid derivatives > Vitamin D and derivatives
Molecular Weight 962.488 g/mol
Other names 478272-77-4

 

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](O[C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(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/C50H74O18/c1-23-12-17-50(58-21-23)24(2)40-38(68-50)20-35-33-19-37(36-18-32(60-26(4)51)13-15-48(36,10)34(33)14-16-49(35,40)11)66-47-45(65-31(9)56)43(41(25(3)59-47)62-28(6)53)67-46-44(64-30(8)55)42(63-29(7)54)39(22-57-46)61-27(5)52/h23-25,32-47H,12-22H2,1-11H3/t23-,24+,25-,32+,33-,34+,35+,36-,37+,38+,39-,40+,41-,42+,43+,44-,45-,46+,47+,48-,49+,50-/m1/s1
Inchi Key FFVICXZZFWNTFE-QKEDSWERSA-N
3D Structure

 

Calculated Properties
clogP 5.50
TPSA 213.18
HBD 0
HBA 18
Rotatable Bonds 10
Aromatic Rings 0
Heavy Atoms 68
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 18

 

Experiments
EID Source Semisynthetic? Confidence level References
10055 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