General Characteristics
2D structure
NatID 1520
Common Name NatID_1520
Molecular Formula C25H42O10S2
Chemical Class Steroids and steroid derivatives > Vitamin D and derivatives
Molecular Weight 566.222 g/mol
Other names 180305-80-0

 

Representations
Smiles CC(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/C25H42O10S2/c1-14(2)5-10-20(34-36(28,29)30)17-9-8-16-15-6-7-18-23(27)21(35-37(31,32)33)11-12-24(18,3)22(15)19(26)13-25(16,17)4/h5,10,14-23,26-27H,6-9,11-13H2,1-4H3,(H,28,29,30)(H,31,32,33)/b10-5+/t15-,16-,17+,18+,19-,20+,21+,22+,23-,24-,25-/m0/s1
Inchi Key BZAMYPDBMIRZKP-DQTUOGQHSA-N
3D Structure

 

Calculated Properties
clogP 3.18
TPSA 167.66
HBD 4
HBA 8
Rotatable Bonds 7
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
10198 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