Características Generales
2D structure
NatID 35
Nombre Común Spathulenol
Fórmula Molecular C15H24O
Tipo Químico Prenol lipids > Sesquiterpenoids
Peso Molecular 220.183 g/mol
Otros nombres

 

Representaciones
Smiles C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C
Inchi InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1
Inchi Key FRMCCTDTYSRUBE-BGPZULBFSA-N
Estructura 3D

 

Propiedades calculadas
clogP 3.39
TPSA 20.23
HBD 1
HBA 1
Enlaces Rotables 0
Anillos aromáticos 0
Átomos pesados 16
Carbociclos Aromáticos 0
Heterociclos Aromáticos 0
Número de NO 1

 

Experimentos
EID Fuente Semisintético? Confidence level Referencias
9168 Aristolochia argentina No Very High Priestap, H. A., van Baren, C. M., Di Leo Lira, P., Coussio, J. D., & Bandoni, A. L. (2003). Volatile constituents of Aristolochia argentina. Phytochemistry, 63(2), 221–225. https://doi.org/10.1016/s0031-9422(02)00751-3
9207 Lippia integrifolia No Unknown del C. Coronel, A., Cerda-García-Rojas, C. M., Joseph-Nathan, P., & Catalán, C. A. N. (2006). Chemical composition, seasonal variation and a new sesquiterpene alcohol from the essential oil ofLippia integrifolia. Flavour and Fragrance Journal, 21(5), 839–847. https://doi.org/10.1002/ffj.1736
9587 Baccharis aliena No Very High Pacciaroni, A. del V., de los Angeles Gette, M., Derita, M., Ariza-Espinar, L., Gil, R. R., Zacchino, S. A., & Silva, G. L. (2008). Antifungal activity ofHeterothalamus alienus metabolites. Phytotherapy Research, 22(4), 524–528. https://doi.org/10.1002/ptr.2380
9914 Gutierrezia mandonii No Unknown Clemente, S. V., Mareggiani, G., Juárez, B. E., Mendiondo, M. E., van Baren, C. M., Lira, P. D. L., Broussalis, A. M., Bandoni, A. L., & Ferraro, G. E. (2008). Insecticidal Activity of the Essential Oil and Extracts ofGutierrezia mandoniiandG. repens(Asteraceae) Growing in Argentina. Journal of Essential Oil Research, 20(3), 276–278. https://doi.org/10.1080/10412905.2008.9700011
9966 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

 

Bioassay IDNPASS IDTargetActivity typeActivity
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