General Characteristics
2D structure
NatID 1593
Common Name NatID_1593
Molecular Formula C28H36O5
Chemical Class Phenanthrenes and derivatives
Molecular Weight 452.256 g/mol
Other names 161407-74-5

 

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]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
Inchi InChI=1S/C28H36O5/c1-15(21-14-25(2)27(4,33-25)24(30)31-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(32-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-24,29-30H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21+,22-,23-,24+,25-,26-,27+,28-/m0/s1
Inchi Key AZHXVDZYIMFQPH-OCAGBKIHSA-N
3D Structure

 

Calculated Properties
clogP 3.96
TPSA 74.75
HBD 2
HBA 5
Rotatable Bonds 2
Aromatic Rings 1
Heavy Atoms 33
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10279 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