General Characteristics
2D structure
NatID 565
Common Name β-sitosterol
Molecular Formula C29H50O
Chemical Class Steroids and steroid derivatives > Stigmastanes and derivatives
Molecular Weight 414.386 g/mol
Other names 83-46-5

 

Representations
Smiles CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
Inchi InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
Inchi Key KZJWDPNRJALLNS-VJSFXXLFSA-N
3D Structure

 

Calculated Properties
clogP 8.02
TPSA 20.23
HBD 1
HBA 1
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
9509 Laennecia sophiifolia No Very High Simirgiotis, M. J., Favier, L. S., Rossomando, P. C., Giordano, O. S., Tonn, C. E., Padrón, J. I., & Vázquez, J. T. (2000). Diterpenes from Laennecia sophiifolia. Phytochemistry, 55(7), 721–726. https://doi.org/10.1016/s0031-9422(00)00290-9
9669 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
9961 Smallanthus connatus No High Bach, S. M., Schuff, C., Grau, A., & Catalán, C. A. N. (2007). Melampolides and other constituents from Smallanthus connatus. Biochemical Systematics and Ecology, 35(11), 785–789. https://doi.org/10.1016/j.bse.2007.03.015
10307 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
10374 Achyrocline tomentosa No Low Ferraro, G. E., Martino, V. S., Villar, S. I., & Coussio, J. D. (1985). Flavonoids from Achyrocline tomentosa. Journal of Natural Products, 48(5), 817–818. https://doi.org/10.1021/np50041a019

 

Bioassay ID NPASS ID Target Activity type Activity