General Characteristics
2D structure
NatID 1656
Common Name NatID_1656
Molecular Formula C28H41ClO7
Chemical Class Steroids and steroid derivatives > Pregnane steroids
Molecular Weight 524.254 g/mol
Other names 643752-93-6

 

Representations
Smiles C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@]1(O)CC[C@]2(O)[C@@H]3C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
Inchi InChI=1S/C28H41ClO7/c1-15(18-14-23(3)25(5,36-23)21(32)35-18)27(33)11-12-28(34)17-13-20(31)26(29)9-6-7-19(30)24(26,4)16(17)8-10-22(27,28)2/h6-7,15-18,20-21,31-34H,8-14H2,1-5H3/t15-,16+,17-,18-,20-,21-,22-,23+,24+,25-,26+,27-,28+/m1/s1
Inchi Key NGDNSEJCTJLCLZ-XPCGPMHASA-N
3D Structure

 

Calculated Properties
clogP 2.84
TPSA 119.75
HBD 4
HBA 7
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 36
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10356 Jaborosa bergii No Low Nicotra, V. E., Gil, R. R., Vaccarini, C., Oberti, J. C., & Burton, G. (2003). 15,21-Cyclowithanolides from Jaborosa bergii. Journal of Natural Products, 66(11), 1471–1475. https://doi.org/10.1021/np030248c

 

Bioassay ID NPASS ID Target Activity type Activity