General Characteristics
2D structure
NatID 1488
Common Name NatID_1488
Molecular Formula C56H92NaO28S
Chemical Class Steroids and steroid derivatives > Vitamin D and derivatives
Molecular Weight 1267.539 g/mol
Other names 95531-18-3 67849-63-2

 

Representations
Smiles CC(C)CC(=O)CC(C)(O)C1CCC2C3CC(OC4OC(C)C(O)C(OC5OCC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C.[Na]
Inchi InChI=1S/C56H92O28S.Na/c1-21(2)15-25(58)18-56(8,70)34-10-9-28-27-17-31(30-16-26(84-85(71,72)73)11-13-54(30,6)29(27)12-14-55(28,34)7)78-51-45(69)46(37(61)24(5)77-51)81-52-47(82-49-43(67)40(64)35(59)22(3)75-49)39(63)33(20-74-52)80-53-48(42(66)38(62)32(19-57)79-53)83-50-44(68)41(65)36(60)23(4)76-50;/h12,21-24,26-28,30-53,57,59-70H,9-11,13-20H2,1-8H3,(H,71,72,73);
Inchi Key GPLGYJLIKOEORL-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP -3.06
TPSA 435.96
HBD 14
HBA 27
Rotatable Bonds 18
Aromatic Rings 0
Heavy Atoms 86
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 28

 

Experiments
EID Source Semisynthetic? Confidence level References
10128 Anasterias antarctica No Low Chludil, H. D., Seldes, A. M., & Maier, M. S. (2002). Antifungal Steroidal Glycosides from the Patagonian Starfish Anasterias minuta:  Structure−Activity Correlations. Journal of Natural Products, 65(2), 153–157. https://doi.org/10.1021/np010332x
10197 Luidia ludwigi No Low Roccatagliata, A. J., Maier, M. S., & Seldes, A. M. (1995). A Novel Marine Steroidal Sulfate from the Starfish Luidia ludwigi. Journal of Natural Products, 58(12), 1941–1944. https://doi.org/10.1021/np50126a024

 

Bioassay ID NPASS ID Target Activity type Activity