General Characteristics
2D structure
NatID 1603
Common Name NatID_1603
Molecular Formula C28H36O7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 484.246 g/mol
Other names 293731-93-8

 

Representations
Smiles CC1=C(C)[C@@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@@](O)([C@@H]2CO)[C@]43C)OC1=O
Inchi InChI=1S/C28H36O7/c1-14-15(2)24(31)34-22(14)23-20(13-29)27(32)11-10-18-17-9-8-16-6-5-7-21(30)25(16,3)19(17)12-28(33,35-23)26(18,27)4/h5,7-8,17-20,22-23,29,32-33H,6,9-13H2,1-4H3/t17-,18-,19-,20+,22-,23-,25-,26-,27+,28-/m0/s1
Inchi Key MCUYSKMKOFTKAD-VTYQWHDVSA-N
3D Structure

 

Calculated Properties
clogP 2.59
TPSA 113.29
HBD 3
HBA 7
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 35
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10292 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