General Characteristics
2D structure
NatID 1522
Common Name NatID_1522
Molecular Formula C26H44O10S2
Chemical Class Steroids and steroid derivatives > Vitamin D and derivatives
Molecular Weight 580.238 g/mol
Other names 180305-82-2

 

Representations
Smiles CC(C)C/C=C/[C@@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
Inchi InChI=1S/C26H44O10S2/c1-15(2)6-5-7-21(35-37(29,30)31)18-11-10-17-16-8-9-19-24(28)22(36-38(32,33)34)12-13-25(19,3)23(16)20(27)14-26(17,18)4/h5,7,15-24,27-28H,6,8-14H2,1-4H3,(H,29,30,31)(H,32,33,34)/b7-5+/t16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26-/m0/s1
Inchi Key BYNVSHRXOQABPK-XQZROGDYSA-N
3D Structure

 

Calculated Properties
clogP 3.57
TPSA 167.66
HBD 4
HBA 8
Rotatable Bonds 8
Aromatic Rings 0
Heavy Atoms 38
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
10200 Ophioplocus januarii No Low Roccatagliata, A. J., Maier, M. S., Seldes, A. M., Pujol, C. A., & Damonte, E. B. (1996). Antiviral Sulfated Steroids from the Ophiuroid Ophioplocus januarii. Journal of Natural Products, 59(9), 887–889. https://doi.org/10.1021/np960171a

 

Bioassay ID NPASS ID Target Activity type Activity