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
Is eRo5 Yes
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10
Is bRo5 No

 

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