General Characteristics
2D structure
NatID 9
Common Name Ursolic Acid
Molecular Formula C30H48O3
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 456.360 g/mol
Other names

 

Representations
Smiles C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
Inchi InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Inchi Key WCGUUGGRBIKTOS-GPOJBZKASA-N
3D Structure

 

Calculated Properties
clogP 7.09
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
9898 Aspidosperma quebracho-blanco No High Wächter, G. A., Valcic, S., Flagg, M. L., Franzblau, S. G., Montenegro, G., Suarez, E., & Timmermann, B. N. (1999). Antitubercular activity of pentacyclic triterpenoids from plants of Argentina and Chile. Phytomedicine, 6(5), 341–345. https://doi.org/10.1016/s0944-7113(99)80056-7

 

Bioassay ID NPASS ID Target Activity type Activity