General Characteristics
2D structure
NatID 1420
Common Name NatID_1420
Molecular Formula C54H84NaO28S2
Chemical Class Steroids and steroid derivatives > Steroidal glycosides
Molecular Weight 1267.449 g/mol
Other names 443791-82-0

 

Representations
Smiles C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@H]13.[Na]
Inchi InChI=1S/C54H84O28S2.Na/c1-23(2)11-10-16-53(8)44-27(56)19-52(7)26-12-13-31-50(4,5)32(15-17-51(31,6)25(26)14-18-54(44,52)49(64)81-53)77-48-43(35(59)30(21-72-48)82-84(68,69)70)80-45-37(61)36(60)40(24(3)74-45)78-47-39(63)42(34(58)29(76-47)22-73-83(65,66)67)79-46-38(62)41(71-9)33(57)28(20-55)75-46;/h14,24,26,28-48,55,57-63H,1,10-13,15-22H2,2-9H3,(H,65,66,67)(H,68,69,70);/t24-,26-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,51-,52+,53+,54-;/m1./s1
Inchi Key RBYNEXNKIPONJI-GTYNHJPDSA-N
3D Structure

 

Calculated Properties
clogP -0.94
TPSA 415.48
HBD 10
HBA 26
Rotatable Bonds 19
Aromatic Rings 0
Heavy Atoms 85
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 28

 

Experiments
EID Source Semisynthetic? Confidence level References
10053 Hemerodromia spectabilis No Low Chludil, H. D., Muniain, C. C., Seldes, A. M., & Maier, M. S. (2002). Cytotoxic and Antifungal Triterpene Glycosides from the Patagonian Sea Cucumber Hemoiedema spectabilis. Journal of Natural Products, 65(6), 860–865. https://doi.org/10.1021/np0106236

 

Bioassay ID NPASS ID Target Activity type Activity