General Characteristics
2D structure
NatID 1592
Common Name NatID_1592
Molecular Formula C28H38O5
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 454.272 g/mol
Other names 161127-59-9

 

Representations
Smiles C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CC=C[C@H](O)[C@]13C)[C@H](O)C[C@]1(C)O[C@]1(C)CO
Inchi InChI=1S/C28H38O5/c1-16(22(30)14-25(2)26(3,15-29)33-25)17-7-9-19-18(12-17)8-10-21-20(19)13-24-28(32-24)11-5-6-23(31)27(21,28)4/h5-7,9,12,16,20-24,29-31H,8,10-11,13-15H2,1-4H3/t16-,20-,21-,22+,23-,24-,25-,26+,27-,28-/m0/s1
Inchi Key UZVGKTQAPGWELO-UUOAMDJISA-N
3D Structure

 

Calculated Properties
clogP 3.60
TPSA 85.75
HBD 3
HBA 5
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 33
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10278 Salpichroa origanifolia No Low Veleiro, A. S., Burton, G., Bonetto, G. M., Gil, R. R., & Oberti, J. C. (1994). New Withanolides from Salpichroa origanifolia. Journal of Natural Products, 57(12), 1741–1745. https://doi.org/10.1021/np50114a022

 

Bioassay ID NPASS ID Target Activity type Activity