General Characteristics
2D structure
NatID 541
Common Name α-amyrin
Molecular Formula C30H50O
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 426.386 g/mol
Other names 638-95-9

 

Representations
Smiles C[C@H]1[C@H](C)CC[C@]2(C)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]12
Inchi InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1
Inchi Key FSLPMRQHCOLESF-SFMCKYFRSA-N
3D Structure

 

Calculated Properties
clogP 8.02
TPSA 20.23
HBD 1
HBA 1
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
9673 Lessingianthus mollissimus No Unknown Catalán, C. A. N., de Iglesias, D. I. A., Kavka, J., Sosa, V. E., & Herz, W. (1986). Sesquiterpene Lactones and Other Constituents of Vernonia mollissima and Vernonia squamulosa. Journal of Natural Products, 49(2), 351–353. https://doi.org/10.1021/np50044a031
9984 Artemisia douglasiana No High Rodriguez, G., Pestchanker, L. J., Pestchanker, M. J., & Giordano, O. S. (1990). Guaianolides and other constituents from Artemisia douglasiana. Phytochemistry, 29(9), 3028–3029. https://doi.org/10.1016/0031-9422(90)87129-i
10306 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