General Characteristics
2D structure
NatID 1324
Common Name NatID_1324
Molecular Formula C28H37ClO7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 520.223 g/mol
Other names 885052-04-0

 

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)[C@@]5(Cl)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)[C@]43C)C1
Inchi InChI=1S/C28H37ClO7/c1-14-10-20(36-23(32)15(14)2)19-13-35-28(34)12-18-16(17-7-9-27(19,33)25(17,28)4)11-22(31)26(29)8-5-6-21(30)24(18,26)3/h5-6,16-20,22,31,33-34H,7-13H2,1-4H3/t16-,17-,18-,19+,20+,22+,24-,25-,26-,27+,28-/m0/s1
Inchi Key GLSQHTYIOIWXHF-ULOYMMBOSA-N
3D Structure

 

Calculated Properties
clogP 3.03
TPSA 113.29
HBD 3
HBA 7
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 36
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9651 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