General Characteristics
2D structure
NatID 1489
Common Name NatID_1489
Molecular Formula C62H102NaO33S
Chemical Class Steroids and steroid derivatives > Vitamin D and derivatives
Molecular Weight 1429.592 g/mol
Other names 88434-20-2

 

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(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C.[Na]
Inchi InChI=1S/C62H102O33S.Na/c1-22(2)15-26(65)18-62(8,79)36-10-9-29-28-17-32(31-16-27(95-96(80,81)82)11-13-60(31,6)30(28)12-14-61(29,36)7)87-56-48(77)51(39(68)24(4)85-56)92-58-52(93-54-46(75)43(72)37(66)23(3)84-54)42(71)35(21-83-58)90-59-53(45(74)41(70)34(20-64)89-59)94-57-49(78)50(38(67)25(5)86-57)91-55-47(76)44(73)40(69)33(19-63)88-55;/h12,22-25,27-29,31-59,63-64,66-79H,9-11,13-21H2,1-8H3,(H,80,81,82);
Inchi Key ALRQHCPHTJHBHW-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP -5.23
TPSA 515.11
HBD 17
HBA 32
Rotatable Bonds 21
Aromatic Rings 0
Heavy Atoms 97
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 33

 

Experiments
EID Source Semisynthetic? Confidence level References
10129 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

 

Bioassay ID NPASS ID Target Activity type Activity