Características Generales
2D structure
NatID 542
Nombre Común β-amyrin
Fórmula Molecular C30H50O
Tipo Químico Prenol lipids > Triterpenoids
Peso Molecular 426.386 g/mol
Otros nombres 559-70-6

 

Representaciones
Smiles CC1(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]2C1
Inchi InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1
Inchi Key JFSHUTJDVKUMTJ-QHPUVITPSA-N
Estructura 3D

 

Propiedades calculadas
clogP 8.17
TPSA 20.23
HBD 1
HBA 1
Enlaces Rotables 0
Anillos aromáticos 0
Átomos pesados 31
Carbociclos Aromáticos 0
Heterociclos Aromáticos 0
Número de NO 1

 

Experimentos
EID Fuente Semisintético? Confidence level Referencias
9672 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
9691 Cecropia pachystachya No Unknown Pedernera, A. M., Guardia, T., Guardia Calderón, C. E., Rotelli, A. E., de la Rocha, N. E., Saad, J. R., Lopez Verrilli, M. A., Garcia Aseff, S., & Pelzer, L. E. (2010). Anti-inflammatory effect of Acacia visco extracts in animal models. Inflammopharmacology, 18(5), 253–260. https://doi.org/10.1007/s10787-009-0028-6
9985 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
10305 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 IDNPASS IDTargetActivity typeActivity
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