General Characteristics
2D structure
NatID 1165
Common Name NatID_1165
Molecular Formula C28H36O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 484.246 g/mol
Other names 293731-90-5

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@]2(O)[C@]43C)C1
Inchi InChI=1S/C28H36O7/c1-14-10-20(34-23(30)15(14)2)19-13-33-28(32)12-18-16(17-7-9-26(19,31)25(17,28)4)11-22-27(35-22)8-5-6-21(29)24(18,27)3/h5-6,16-20,22,31-32H,7-13H2,1-4H3/t16-,17-,18-,19+,20+,22+,24-,25-,26+,27+,28-/m0/s1
Inchi Key JHGQZOZYOJZSAH-HTNNWKMKSA-N
3D Structure

 

Calculated Properties
clogP 2.83
TPSA 105.59
HBD 2
HBA 7
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 35
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9384 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
10289 Jaborosa caulescens var. bipinnatifida No Low Nicotra, V. E., Gil, R. R., Oberti, J. C., & Burton, G. (2007). Withanolides with Phytotoxic Activity from Jaborosa caulescens var. caulescens and J. caulescens var. bipinnatifida. Journal of Natural Products, 70(5), 808–812. https://doi.org/10.1021/np070030g

 

Bioassay ID NPASS ID Target Activity type Activity