Características Generales
2D structure
NatID 1422
Nombre Común NatID_1422
Fórmula Molecular C50H74O18
Tipo Químico Steroids and steroid derivatives > Vitamin D and derivatives
Peso Molecular 962.488 g/mol
Otros nombres 478272-77-4

 

Representaciones
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
Estructura 3D

 

Propiedades calculadas
clogP 5.50
TPSA 213.18
HBD 0
HBA 18
Enlaces Rotables 10
Anillos aromáticos 0
Átomos pesados 68
Carbociclos Aromáticos 0
Heterociclos Aromáticos 0
Número de NO 18

 

Experimentos
EID Fuente Semisintético? Confidence level Referencias
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