General Characteristics
2D structure
NatID 1325
Common Name NatID_1325
Molecular Formula C28H36O9
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 516.236 g/mol
Other names 885052-03-9

 

Representations
Smiles C[C@@]1(O)C(=O)O[C@H]2[C@H]3O[C@@]4(O)C[C@H]5[C@@H](C[C@H]6O[C@]67CC=CC(=O)[C@]57C)[C@@H]5CC[C@@](O)([C@@H]3CO[C@]21C)[C@]54C
Inchi InChI=1S/C28H36O9/c1-22-15-11-28(33)23(2)14(13(15)10-18-27(22,36-18)8-5-6-17(22)29)7-9-26(23,32)16-12-34-25(4)20(19(16)37-28)35-21(30)24(25,3)31/h5-6,13-16,18-20,31-33H,7-12H2,1-4H3/t13-,14-,15-,16+,18+,19-,20-,22-,23-,24+,25+,26+,27+,28-/m0/s1
Inchi Key CHXGYHUCKKHUFQ-VJFLVMGZSA-N
3D Structure

 

Calculated Properties
clogP 1.02
TPSA 135.05
HBD 3
HBA 9
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9652 Jaborosa rotacea No Very High 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

 

Bioassay ID NPASS ID Target Activity type Activity