General Characteristics
2D structure
NatID 1416
Common Name NatID_1416
Molecular Formula C33H58O13S
Chemical Class Steroids and steroid derivatives > Steroidal glycosides
Molecular Weight 694.360 g/mol
Other names 124596-52-7

 

Representations
Smiles CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
Inchi InChI=1S/C33H58O13S/c1-16(2)23(45-30-28(39)27(38)26(37)24(46-30)15-44-47(41,42)43)7-6-17(3)19-13-21(35)29-32(19,5)11-9-25-31(4)10-8-18(34)12-20(31)22(36)14-33(25,29)40/h16-30,34-40H,6-15H2,1-5H3,(H,41,42,43)/t17-,18+,19-,20-,21-,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+/m1/s1
Inchi Key BJWMPMGTVGGFTB-RPXCZLKLSA-N
3D Structure

 

Calculated Properties
clogP 1.15
TPSA 223.67
HBD 8
HBA 12
Rotatable Bonds 10
Aromatic Rings 0
Heavy Atoms 47
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 13

 

Experiments
EID Source Semisynthetic? Confidence level References
10049 Cosmasterias lurida No Low Maier, M. S., Roccatagliata, A., & Seldes, A. M. (1993). Two Novel Steroidal Glycoside Sulfates from the Starfish Cosmasterias lurida. Journal of Natural Products, 56(6), 939–942. https://doi.org/10.1021/np50096a020

 

Bioassay ID NPASS ID Target Activity type Activity