General Characteristics
2D structure
NatID 1561
Common Name NatID_1561
Molecular Formula C28H48O
Chemical Class Steroids and steroid derivatives > Ergostane steroids
Molecular Weight 400.371 g/mol
Other names 474-62-4

 

Representations
Smiles CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
Inchi InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
Inchi Key SGNBVLSWZMBQTH-PODYLUTMSA-N
3D Structure

 

Calculated Properties
clogP 7.63
TPSA 20.23
HBD 1
HBA 1
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
10243 Bauhinia forficata subsp. pruinosa No Low Iribarren, A. M., & Pomilio, A. B. (1983). Components of Bauhinia candicans. Journal of Natural Products, 46(5), 752–753. https://doi.org/10.1021/np50029a028
10302 Senecio viravira No Low Jares, E., & Pomilio, A. B. (1987). Pyrrolizidine Alkaloids and Other Components of Senecio vira-vira. Journal of Natural Products, 50(3), 514–514. https://doi.org/10.1021/np50051a034

 

Bioassay ID NPASS ID Target Activity type Activity