General Characteristics
2D structure
NatID 1620
Common Name NatID_1620
Molecular Formula C28H40O8
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 504.272 g/mol
Other names 239440-64-3

 

Representations
Smiles C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C(=O)C=CC[C@]1(O)[C@@H](O)[C@@H]3O
Inchi InChI=1S/C28H40O8/c1-13(17-12-24(2)27(5,36-24)23(33)35-17)14-8-9-15-20-16(11-19(30)25(14,15)3)26(4)18(29)7-6-10-28(26,34)22(32)21(20)31/h6-7,13-17,19-22,30-32,34H,8-12H2,1-5H3/t13-,14+,15-,16-,17+,19-,20-,21+,22-,24-,25+,26-,27+,28-/m0/s1
Inchi Key ZNDWVAWNGJHBAF-JXAVBFHVSA-N
3D Structure

 

Calculated Properties
clogP 1.52
TPSA 136.82
HBD 4
HBA 8
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 36
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10318 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