(3R,5S,2'R,6'R)-5-(3-Furyl)-2',5',5'-Trimethyl-6'-Hydroxy-4,5,3',4',5',6',7',8'-Octahydrospiro[Furan-3(2H),1'(2'H)-Naphthalene]-2-One - NaturAr

Características Generales

2D structure

NatID	169
Nombre Común	(3R,5S,2'R,6'R)-5-(3-Furyl)-2',5',5'-Trimethyl-6'-Hydroxy-4,5,3',4',5',6',7',8'-Octahydrospiro[Furan-3(2H),1'(2'H)-Naphthalene]-2-One
Fórmula Molecular	C20H26O4
Tipo Químico	Prenol lipids > Terpene lactones
Peso Molecular	330.183 g/mol
Otros nombres

Representaciones

Smiles	C[C@@H]1CCC2=C(CC[C@@H](O)C2(C)C)[C@@]12C[C@@H](c1ccoc1)OC2=O
Inchi	InChI=1S/C20H26O4/c1-12-4-5-14-15(6-7-17(21)19(14,2)3)20(12)10-16(24-18(20)22)13-8-9-23-11-13/h8-9,11-12,16-17,21H,4-7,10H2,1-3H3/t12-,16+,17-,20-/m1/s1
Inchi Key	CNPSEJMTSGFDJT-RXDRHKEWSA-N
Estructura 3D

Propiedades calculadas

clogP	4.16
TPSA	59.67
HBD	1
HBA	4
Enlaces Rotables	1

Anillos aromáticos	1
Átomos pesados	24
Carbociclos Aromáticos	0
Heterociclos Aromáticos	1
Número de NO	4

Experimentos

EID	Fuente	Semisintético?	Confidence level	Referencias
9355	Nardophyllum bryoides	No	Very High	Sánchez, M., Mazzuca, M., Veloso, M. J., Fernández, L. R., Siless, G., Puricelli, L., & Palermo, J. A. (2010). Cytotoxic terpenoids from Nardophyllum bryoides. Phytochemistry, 71(11–12), 1395–1399. https://doi.org/10.1016/j.phytochem.2010.04.019

Bioassays

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