Table 6 Molecular properties of 6 curcuma compounds.

From: A study of deregulated MMR pathways and anticancer potential of curcuma derivatives using computational approach

Compound ID

miLogP

TPSA

Natoms

MW

nON

nOHNH

nrotB

Volume

LogS(ESOL)

91 (CCR)

2.25

57.53

18

252.35

3

2

0

253.50

− 2.41

3

2.79

43.69

20

281.44

3

2

6

298.49

− 2.61

88

2.28

63.60

19

262.31

4

1

0

240.16

− 1.71

EF31 (CL)

0.66

54.88

21

277.33

4

1

2

256.12

− 2.54

UBS109

1.25

46.09

22

291.35

4

0

2

273.06

− 2.91

Bisacurone

1.87

57.53

18

252.35

3

2

4

258.48

− 2.32

  1. CCR Curcuma caesia Roxb., CL Curcuma longa L., miLogP octanol/water partition coefficient, nOHNH H-bond donor, nON H-bond acceptor, MW molecular weight, TPSA topological polar surface area, nrotB no. of rotatable bond, natoms no. of atoms, ESOL estimated solubility.
  2. Bold- Compound 3 having maximum volume, lipophilicity, hydrogen bond donors, and rotatable bonds.
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