General Characteristics
2D structure
NatID 1415
Common Name NatID_1415
Molecular Formula C29H39ClO7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 534.238 g/mol
Other names 165689-29-2

 

Representations
Smiles CO[C@@]12C[C@H]3[C@@H](C[C@H](Cl)[C@]4(O)CC=CC(=O)[C@]34C)[C@@H]3CC[C@@](O)([C@@H]([C@H]4CC(C)=C(C)C(=O)O4)CO1)[C@]32C
Inchi InChI=1S/C29H39ClO7/c1-15-11-21(37-24(32)16(15)2)20-14-36-29(35-5)13-19-17(18-8-10-27(20,33)26(18,29)4)12-22(30)28(34)9-6-7-23(31)25(19,28)3/h6-7,17-22,33-34H,8-14H2,1-5H3/t17-,18-,19-,20+,21+,22-,25-,26-,27+,28+,29-/m0/s1
Inchi Key CQMDERLLDANWCX-APOYTBMNSA-N
3D Structure

 

Calculated Properties
clogP 3.69
TPSA 102.29
HBD 2
HBA 7
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10048 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