General Characteristics
2D structure
NatID 1164
Common Name NatID_1164
Molecular Formula C30H40O9
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 544.267 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@]12CC=CC(=O)[C@]1(C)C1C[C@]3(O)OCC(C4CC(C)=C(C)C(=O)O4)[C@]4(O)CCC(C1C[C@H]2O)[C@]34C
Inchi InChI=1S/C30H40O9/c1-15-11-22(38-25(34)16(15)2)21-14-37-30(36)13-20-18(19-8-10-28(21,35)27(19,30)5)12-24(33)29(39-17(3)31)9-6-7-23(32)26(20,29)4/h6-7,18-22,24,33,35-36H,8-14H2,1-5H3/t18?,19?,20?,21?,22?,24-,26+,27+,28-,29+,30+/m1/s1
Inchi Key ATDQVFDQSYXIEM-HMLKXYJKSA-N
3D Structure

 

Calculated Properties
clogP 2.36
TPSA 139.59
HBD 3
HBA 9
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 39
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9380 Jaborosa rotacea No Unknown García, M. E., Barboza, G. E., Oberti, J. C., Ríos-Luci, C., Padrón, J. M., Nicotra, V. E., Estévez-Braun, A., & Ravelo, A. G. (2012). Antiproliferative activity of withanolide derivatives from Jaborosa cabrerae and Jaborosa reflexa. Chemotaxonomic considerations. Phytochemistry, 76, 150–157. https://doi.org/10.1016/j.phytochem.2011.12.018

 

Bioassay ID NPASS ID Target Activity type Activity