Características Generales
2D structure
NatID 36
Nombre Común Caryophyllene oxide
Fórmula Molecular C15H24O
Tipo Químico Prenol lipids > Sesquiterpenoids
Peso Molecular 220.183 g/mol
Otros nombres

 

Representaciones
Smiles C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C
Inchi InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1
Inchi Key NVEQFIOZRFFVFW-RGCMKSIDSA-N
Estructura 3D

 

Propiedades calculadas
clogP 3.94
TPSA 12.53
HBD 0
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
9205 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
9588 Flourensia oolepis No Very High García, M., Gonzalez-Coloma, A., Donadel, O. J., Ardanaz, C. E., Tonn, C. E., & Sosa, M. E. (2007). Insecticidal effects of Flourensia oolepis Blake (Asteraceae) essential oil. Biochemical Systematics and Ecology, 35(4), 181–187. https://doi.org/10.1016/j.bse.2006.10.009
9923 Aloysia citrodora No High Lira, P. D. L., van Baren, C. M., Retta, D., Bandoni, A. L., Gil, A., Gattuso, M., & Gattuso, S. (2008). Characterization of Lemon Verbena (Aloysia citriodoraPalau) from Argentina by the Essential Oil. Journal of Essential Oil Research, 20(4), 350–353. https://doi.org/10.1080/10412905.2008.9700028
9963 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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