General Characteristics
2D structure
NatID 699
Common Name 3-epioleanolic acid
Molecular Formula C30H48O3
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 456.360 g/mol
Other names

 

Representations
Smiles CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Inchi InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,27-,28+,29+,30-/m0/s1
Inchi Key MIJYXULNPSFWEK-KDQGZELNSA-N
3D Structure

 

Calculated Properties
clogP 7.23
TPSA 57.53
HBD 2
HBA 2
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 33
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9441 Lampayo hieronymi No Very High Alvarez, M. E., Rotelli, A. E., Pelzer, L. E., Saad, J. R., & Giordano, O. (2000). Phytochemical study and anti-inflammatory properties of Lampaya hieronymi Schum. ex Moldenke. Il Farmaco, 55(6–7), 502–505. https://doi.org/10.1016/s0014-827x(00)00067-7

 

Bioassay ID NPASS ID Target Activity type Activity