General Characteristics
2D structure
NatID 1418
Common Name NatID_1418
Molecular Formula C32H56NaO12S
Chemical Class Steroids and steroid derivatives > Bile acids, alcohols and derivatives
Molecular Weight 687.339 g/mol
Other names 151078-92-1

 

Representations
Smiles CC(C)C(CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O)OC1OCC(OS(=O)(=O)O)C(O)C1O.[Na]
Inchi InChI=1S/C32H56O12S.Na/c1-16(2)23(43-29-27(37)26(36)24(15-42-29)44-45(39,40)41)7-6-17(3)19-13-21(34)28-31(19,5)11-9-25-30(4)10-8-18(33)12-20(30)22(35)14-32(25,28)38;/h16-29,33-38H,6-15H2,1-5H3,(H,39,40,41);
Inchi Key XNVLONYJAPVMCG-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.41
TPSA 203.44
HBD 7
HBA 11
Rotatable Bonds 9
Aromatic Rings 0
Heavy Atoms 46
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
10051 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