Table 3.

BDE_d and IP_d of hispidin oligomers calculated at B3P86/6-31+G(d,p) level.

Compounds	BDEd (kcal/mol)					IPd (eV)	IC50 (µmol/L)
	4-OH	11-OH	4'-OH	11'-OH	12'-OH
(a) Gas phase
Hispidin	99.3	81.8	-	-	-	7.9	1.31 ± 0.81
3,14'-Bihispidinyl	89.4	82.2	106.9	82.1	87.6	7.4	0.90 ± 0.61
Hypholomine B ( anti)	-	81.2	111.0	96.2	95.7	7.9	0.31 ± 0.22
1,1-Distyrylpyrylethan	108.4	81.7	100.8	97.2	90.6	7.4	0.37 ± 0.15
(b) PCM
Hispidin	93.9	78.2	-	-	-	6.3	1.31 ± 0.81
3,14'-Bihispidinyl	89.4	78.9	99.0	84.5	89.0	6.2	0.90 ± 0.61
Hypholomine B ( anti)	-	77.4	101.1	97.6	97.0	6.3	0.31 ± 0.22
1,1-Distyrylpyrylethan	101.3	78.8	98.5	97.5	91.2	6.2	0.37 ± 0.15