General Characteristics
2D structure
NatID 1653
Common Name NatID_1653
Molecular Formula C28H36O6
Chemical Class Steroids and steroid derivatives > 5,6-epoxysteroids
Molecular Weight 468.251 g/mol
Other names 643752-90-3

 

Representations
Smiles C[C@]12C[C@H]([C@H]3C[C@H]4C[C@]3(O)[C@@]3(C)CC[C@H]5C(=C43)C[C@H]3O[C@]34CC=CC(=O)[C@]54C)O[C@@H](O)[C@@]1(C)O2
Inchi InChI=1S/C28H36O6/c1-23-9-7-16-15(11-20-28(33-20)8-5-6-19(29)25(16,28)3)21(23)14-10-17(27(23,31)12-14)18-13-24(2)26(4,34-24)22(30)32-18/h5-6,14,16-18,20,22,30-31H,7-13H2,1-4H3/t14-,16-,17+,18+,20+,22+,23-,24-,25-,26+,27+,28+/m0/s1
Inchi Key PUTXXKMZSOGRTC-JPCSXPMHSA-N
3D Structure

 

Calculated Properties
clogP 3.20
TPSA 91.82
HBD 2
HBA 6
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10353 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