General Characteristics
2D structure
NatID 1523
Common Name NatID_1523
Molecular Formula C27H44O10S2
Chemical Class Steroids and steroid derivatives > Vitamin D and derivatives
Molecular Weight 592.238 g/mol
Other names 180305-83-3

 

Representations
Smiles 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)C(C)C
Inchi InChI=1S/C27H44O10S2/c1-15(2)16(3)6-11-22(36-38(30,31)32)19-10-9-18-17-7-8-20-25(29)23(37-39(33,34)35)12-13-26(20,4)24(17)21(28)14-27(18,19)5/h6,11,15,17-25,28-29H,3,7-10,12-14H2,1-2,4-5H3,(H,30,31,32)(H,33,34,35)/b11-6+/t17-,18-,19+,20+,21-,22+,23+,24+,25-,26-,27-/m0/s1
Inchi Key ACBAMBDLSYCQLP-UIAUJRJPSA-N
3D Structure

 

Calculated Properties
clogP 3.73
TPSA 167.66
HBD 4
HBA 8
Rotatable Bonds 8
Aromatic Rings 0
Heavy Atoms 39
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
10201 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