General Characteristics
2D structure
NatID 1461
Common Name NatID_1461
Molecular Formula C28H36O6
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 468.251 g/mol
Other names 128232-94-0

 

Representations
Smiles CC1=C(C)[C@]2(OC1=O)[C@H](O)[C@@H](C)[C@]1(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@@]31C
Inchi InChI=1S/C28H36O6/c1-14-15(2)28(34-23(14)31)22(30)16(3)26(32)12-11-19-18-10-9-17-7-6-8-21(29)24(17,4)20(18)13-27(28,33)25(19,26)5/h6,8-9,16,18-20,22,30,32-33H,7,10-13H2,1-5H3/t16-,18+,19+,20+,22-,24+,25+,26-,27-,28+/m1/s1
Inchi Key PUGVQJIZFAUFIH-KVZDTKSGSA-N
3D Structure

 

Calculated Properties
clogP 3.01
TPSA 104.06
HBD 3
HBA 6
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10097 Jaborosa odonelliana No Low Cirigliano, A. M., Veleiro, A. S., Oberti, J. C., & Burton, G. (2002). Spiranoid Withanolides from Jaborosa odonelliana. Journal of Natural Products, 65(7), 1049–1051. https://doi.org/10.1021/np0200109

 

Bioassay ID NPASS ID Target Activity type Activity