General Characteristics
2D structure
NatID 1641
Common Name NatID_1641
Molecular Formula C28H40O6
Chemical Class Steroids and steroid derivatives > Pregnane steroids
Molecular Weight 472.282 g/mol
Other names 38788-88-4

 

Representations
Smiles C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
Inchi InChI=1S/C28H40O6/c1-14(18-13-25(3)27(5,34-25)23(30)32-18)15-8-9-16-20-17(10-12-24(15,16)2)26(4)19(29)7-6-11-28(26,31)22-21(20)33-22/h6-7,14-18,20-23,30-31H,8-13H2,1-5H3/t14-,15+,16-,17-,18+,20-,21-,22-,23+,24+,25-,26-,27+,28-/m0/s1
Inchi Key WYDFSSCXUGNICP-PPYNTZKFSA-N
3D Structure

 

Calculated Properties
clogP 3.38
TPSA 91.82
HBD 2
HBA 6
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10339 Exodeconus maritima No Low Gil, R. R., Misico, R. I., Sotes, I. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (1997). 16-Hydroxylated Withanolides from Exodeconus maritimus. Journal of Natural Products, 60(6), 568–572. https://doi.org/10.1021/np970048z

 

Bioassay ID NPASS ID Target Activity type Activity