General Characteristics
2D structure
NatID 314
Common Name 3-Ene-Jaborosalactone 46
Molecular Formula C28H36O6
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 468.251 g/mol
Other names

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](CC=C5C=CCC(=O)[C@@]54C)[C@@H]4CC[C@]2(O)[C@]43C)C1
Inchi InChI=1S/C28H36O6/c1-15-12-22(34-24(30)16(15)2)21-14-33-28(32)13-20-18(19-10-11-27(21,31)26(19,28)4)9-8-17-6-5-7-23(29)25(17,20)3/h5-6,8,18-22,31-32H,7,9-14H2,1-4H3/t18-,19-,20-,21+,22+,25-,26-,27+,28-/m0/s1
Inchi Key MXZHIBSIEDQKLW-GEIKASRMSA-N
3D Structure

 

Calculated Properties
clogP 3.62
TPSA 93.06
HBD 2
HBA 6
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9382 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