General Characteristics
2D structure
NatID 1621
Common Name NatID_1621
Molecular Formula C28H36O6
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 468.251 g/mol
Other names 239440-65-4

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC(=O)[C@@]32C)C1
Inchi InChI=1S/C28H36O6/c1-13-11-19(33-25(32)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27)24(34-28)23(22)31/h6-7,15-19,22-24,31H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,22-,23-,24-,26+,27-,28-/m0/s1
Inchi Key GMKKYUOVUDHFQR-PNSKYDRMSA-N
3D Structure

 

Calculated Properties
clogP 3.56
TPSA 93.20
HBD 1
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
10319 Datura ferox No Low Veleiro, A. S., Cirigliano, A. M., Oberti, J. C., & Burton, G. (1999). 7-Hydroxywithanolides from Datura ferox. Journal of Natural Products, 62(7), 1010–1012. https://doi.org/10.1021/np980320k

 

Bioassay ID NPASS ID Target Activity type Activity