General Characteristics
2D structure
NatID 1166
Common Name NatID_1166
Molecular Formula C28H36O7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 484.246 g/mol
Other names 165689-26-9

 

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](O)C5=CC=CC(=O)[C@@]54C)[C@@H]4CC[C@]2(O)[C@]43C)C1
Inchi InChI=1S/C28H36O7/c1-14-10-22(35-24(31)15(14)2)20-13-34-28(33)12-19-16(17-8-9-27(20,32)26(17,28)4)11-21(29)18-6-5-7-23(30)25(18,19)3/h5-7,16-17,19-22,29,32-33H,8-13H2,1-4H3/t16-,17-,19-,20+,21+,22+,25-,26-,27+,28-/m0/s1
Inchi Key PXDXIMCPTJCYRN-LRZAAKMNSA-N
3D Structure

 

Calculated Properties
clogP 2.59
TPSA 113.29
HBD 3
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
9385 Jaborosa rotacea No Unknown Nicotra, V. E., Ramacciotti, N. S., Gil, R. R., Oberti, J. C., Feresin, G. E., Guerrero, C. A., Baggio, R. F., Garland, M. T., & Burton, G. (2006). Phytotoxic Withanolides from Jaborosa rotacea. Journal of Natural Products, 69(5), 783–789. https://doi.org/10.1021/np0600090 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
10045 Jaborosa sativa No Low Bonetto, G. M., Gil, R. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (1995). Novel Withanolides from Jaborosa sativa. Journal of Natural Products, 58(5), 705–711. https://doi.org/10.1021/np50119a008

 

Bioassay ID NPASS ID Target Activity type Activity