General Characteristics
2D structure
NatID 1651
Common Name NatID_1651
Molecular Formula C28H39ClO7
Chemical Class Steroids and steroid derivatives > Bile acids, alcohols and derivatives
Molecular Weight 522.238 g/mol
Other names 643743-42-4

 

Representations
Smiles C[C@]12C[C@H]([C@H]3C[C@H]4C[C@]3(O)[C@@]3(C)CC[C@H]5[C@@H](C[C@@H](O)[C@@]6(Cl)CC=CC(=O)[C@]56C)[C@]43O)O[C@@H](O)[C@@]1(C)O2
Inchi InChI=1S/C28H39ClO7/c1-22-9-7-15-16(11-20(31)26(29)8-5-6-19(30)24(15,26)3)28(22,34)14-10-17(27(22,33)12-14)18-13-23(2)25(4,36-23)21(32)35-18/h5-6,14-18,20-21,31-34H,7-13H2,1-4H3/t14-,15-,16+,17+,18+,20+,21+,22+,23-,24-,25+,26-,27+,28+/m0/s1
Inchi Key WVKQRWPMVUTBRR-VAQBILSLSA-N
3D Structure

 

Calculated Properties
clogP 2.45
TPSA 119.75
HBD 4
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
10351 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