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Table 3 Structural descriptors calculated

From: In vitro and in silico studies of terpenes, terpenoids and related compounds with larvicidal and pupaecidal activity against Culex quinquefasciatus Say (Diptera: Culicidae)

Mol. nCs nCt nCconj nR = Cp nR = Cs nR = Ct nRCO nArOH nOH nHDon nHAcc
1 0 0 1 0 0 0 0 0 0 0 2
2 3 1 0 0 0 0 1 0 0 0 1
3 2 2 0 0 1 1 0 0 0 0 0
4 0 1 0 0 0 0 0 1 0 1 1
5 3 1 0 1 1 2 0 0 1 1 1
6 4 3 0 0 0 0 0 0 1 1 1
7 2 1 3 1 1 2 1 0 0 0 1
8 3 2 0 0 1 1 0 0 1 1 1
9 4 2 0 1 1 2 0 0 0 0 0
10 3 1 0 0 1 1 0 0 0 0 1
11 3 1 0 0 1 1 0 0 1 1 1
12 0 0 0 0 0 0 0 1 0 1 1
13 0 0 0 0 0 0 0 1 0 1 1
14 0 1 1 0 0 0 0 0 0 0 1
15 0 1 0 0 0 0 0 0 0 0 0
16 3 2 0 1 0 1 1 0 0 0 1
17 0 1 0 0 0 0 0 0 0 0 0
18 4 1 0 0 0 0 0 0 0 0 0
19 2 0 3 0 2 2 0 0 0 0 1
20 2 0 0 0 2 2 0 0 1 1 1
21 4 2 4 1 3 2 0 0 0 0 0
22 4 0 0 0 4 2 0 0 0 0 0
23 2 2 3 0 1 1 1 0 1 1 2
24 3 3 0 0 0 0 1 0 1 1 2
25 0 1 0 0 0 0 0 1 0 1 1
26 4 1 0 0 0 0 0 0 1 1 1
27 4 2 0 1 0 1 0 0 1 1 1
28 3 3 0 0 0 0 1 0 0 0 1
29 2 1 0 1 1 2 0 0 1 1 1
30 3 1 0 1 1 2 0 0 0 0 0
31 2 1 0 1 2 1 0 0 1 1 1
32 4 3 0 0 0 0 0 0 0 1 1
33 3 3 0 0 0 0 1 0 0 0 1
34 2 0 4 2 2 2 0 0 0 0 0
35 4 2 0 1 0 1 0 0 1 1 1
36 3 1 3 1 1 2 0 0 0 0 1
37 2 1 4 0 2 2 0 0 0 0 0
38 2 2 0 0 1 1 0 0 0 0 0
39 3 2 0 1 0 1 0 0 0 0 0
40 3 1 3 0 0 2 1 0 0 0 1
41 3 1 3 0 0 2 1 0 0 0 2
42 3 2 0 1 0 1 0 0 0 0 0
43 2 1 4 0 2 2 0 0 0 0 0
44 2 1 0 0 2 2 0 0 0 0 0
45 3 2 0 0 1 1 0 0 1 1 1
46 3 2 0 0 1 1 0 0 1 1 1
47 4 2 0 1 0 1 0 0 1 1 1
48 4 1 0 0 0 2 0 0 1 1 1
49 3 0 0 0 1 3 0 0 0 0 0
50 0 1 0 0 0 0 0 1 0 1 1
  1. nCs, Number of total secondary C (sp3); nCt, number of total tertiary C (sp3); nCconj, Number of non-aromatic conjugated C (sp2); nR = Cp, number of terminal primary C (sp2); nR = Cs, number of aliphatic secondary C(sp2); nR = Ct, number of aliphatic tertiary C(sp2); nRCO, number of ketones (aliphatic); nArOH, number of aromatic hydroxyls; nOH, number of a hydroxyls; nHDon, number of donor atoms for H-bonds; nHAcc, number of acceptor atoms for H-bonds