General Characteristics
2D structure
NatID 1667
Common Name NatID_1667
Molecular Formula C56H88O23
Chemical Class Steroids and steroid derivatives > Steroidal glycosides
Molecular Weight 1128.572 g/mol
Other names 347423-63-6

 

Representations
Smiles CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@H]7CC[C@]89C(=O)O[C@@](C)(CCC=C(C)C)[C@H]8[C@@H](OC(C)=O)C[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O
Inchi InChI=1S/C56H88O23/c1-24(2)12-11-17-55(9)46-30(72-26(4)59)20-54(8)28-13-14-33-52(5,6)34(16-18-53(33,7)27(28)15-19-56(46,54)51(68)79-55)75-50-45(35(61)29(60)23-70-50)78-47-39(65)38(64)42(25(3)71-47)76-49-41(67)44(37(63)32(22-58)74-49)77-48-40(66)43(69-10)36(62)31(21-57)73-48/h12-13,25,27,29-50,57-58,60-67H,11,14-23H2,1-10H3/t25-,27+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,53-,54+,55+,56-/m1/s1
Inchi Key CXKYYXJATLXFOV-PEDITTJXSA-N
3D Structure

 

Calculated Properties
clogP 0.15
TPSA 337.97
HBD 10
HBA 23
Rotatable Bonds 15
Aromatic Rings 0
Heavy Atoms 79
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 23

 

Experiments
EID Source Semisynthetic? Confidence level References
10370 Staurocucumis liouvillei No Low Maier, M. S., Roccatagliata, A. J., Kuriss, A., Chludil, H., Seldes, A. M., Pujol, C. A., & Damonte, E. B. (2001). Two New Cytotoxic and Virucidal Trisulfated Triterpene Glycosides from the Antarctic Sea Cucumber Staurocucumis liouvillei. Journal of Natural Products, 64(6), 732–736. https://doi.org/10.1021/np000584i

 

Bioassay ID NPASS ID Target Activity type Activity