General Characteristics
2D structure
NatID 1652
Common Name NatID_1652
Molecular Formula C28H38O7
Chemical Class Steroids and steroid derivatives
Molecular Weight 486.262 g/mol
Other names 643752-89-0

 

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](CC[C@]67O[C@H]6C=CC(=O)[C@]57C)[C@]43O)O[C@@H](O)[C@@]1(C)O2
Inchi InChI=1S/C28H38O7/c1-22-9-7-15-16(8-10-27-20(34-27)6-5-19(29)24(15,27)3)28(22,32)14-11-17(26(22,31)12-14)18-13-23(2)25(4,35-23)21(30)33-18/h5-6,14-18,20-21,30-32H,7-13H2,1-4H3/t14-,15-,16+,17+,18+,20-,21+,22+,23-,24-,25+,26+,27-,28+/m0/s1
Inchi Key OWTUMHZPOZYQQH-VFBYRXHCSA-N
3D Structure

 

Calculated Properties
clogP 2.25
TPSA 112.05
HBD 3
HBA 7
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 35
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10352 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