General Characteristics
2D structure
NatID 313
Common Name Jaborosalactol 28
Molecular Formula C30H40O7
Chemical Class Fatty Acyls > Eicosanoids
Molecular Weight 512.277 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]2(C)[C@H]1[C@H](C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
Inchi InChI=1S/C30H40O7/c1-15(22-14-27(3)30(6,37-27)26(34)36-22)25-21(35-16(2)31)12-19-18-11-10-17-8-7-9-23(32)28(17,4)20(18)13-24(33)29(19,25)5/h7,9-10,15,18-22,25-26,34H,8,11-14H2,1-6H3/t15-,18+,19+,20+,21-,22-,25+,26-,27+,28+,29-,30-/m1/s1
Inchi Key YFACJJKUGPTLJL-XKKHAXISSA-N
3D Structure

 

Calculated Properties
clogP 3.92
TPSA 102.43
HBD 1
HBA 7
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9383 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