Theoretical Investigation of the Structural, Spectroscopic, Electronic, and Pharmacological Properties of 4-Nerolidylcathecol, an Important Bioactive Molecule

Table 3

PASS prediction for the activity spectrum of 4NRC with Pa > 0.4

Pa	Pi	Activity name
0.959	0.003	Mucomembranous protector
0.865	0.002	Undecaprenyl phosphate mannosyltransferase inhibitor
0.847	0.003	Prenyl-diphosphatase inhibitor
0.858	0.018	Aspulvinone dimethylallyltransferase inhibitor
0.819	0.003	Antioxidant
0.819	0.005	UDP-glucuronosyltransferase inhibitor
0.782	0.005	Fatty-acyl-CoA synthase inhibitor
0.768	0.004	Beta-carotene 15,15-monooxygenase inhibitor
0.774	0.015	Beta-adrenergic receptor kinase inhibitor
0.774	0.015	G-protein-coupled receptor kinase inhibitor
0.748	0.002	Retinol dehydrogenase inhibitor
0.783	0.038	Ubiquinol-cytochrome-c reductase inhibitor
0.746	0.038	Steroid N-acetylglucosaminyltransferase inhibitor
0.742	0.003	Plastoquinol-plastocyanin reductase inhibitor
0.748	0.008	Lipid metabolism regulator
0.740	0.004	Free radical scavenger
0.740	0.033	Antieczematic
0.710	0.007	Hypolipemic
0.708	0.025	Antioneoplastic
0.690	0.003	Antiviral (rhinovirus)
0.599	0.023	Gastrin inhibitor
0.588	0.013	Hepatoprotectant
0.589	0.015	Antiprotozoal
0.575	0.006	Dolichyl-phosphatase inhibitor
0.573	0.023	Cholesterol antagonist
0.552	0.006	Membrane permeability enhancer
0.563	0.019	Radioprotector
0.564	0.021	Antisecretoric
0.471	0.007	Hemostatic
0.491	0.028	Leukotriene-B4 20-monooxygenase inhibitor
0.504	0.045	Feruloyl esterase inhibitor
0.564	0.021	Antisecretoric
0.525	0.027	Antifungal
0.497	0.024	Antipsoriatic
0.553	0.011	Antiparasitic
0.504	0.018	Carminative
0.462	0.009	Antihelmintic
0.571	0.038	Anti-inflammatory
0.564	0.021	Antisecretonic
0.488	0.031	CYP3A3 substrate
0.462	0.009	Antihelmintic
0.474	0.022	Antineoplastic (breast cancer)
0.467	0.017	Antimutagenic
0.453	0.017	Topoisomerase I inhibitor
0.447	0.042	Lactase inhibitor
0.452	0.004	Neurotrophic factor enhancer
0.679	0.008	MMP9 expression inhibitor