NP-MRD: Showing NP-Card for Neoliquiritin 2''-apioside (NP0335886)

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Record Information

Version

2.0

Created at

2024-09-11 03:42:58 UTC

Updated at

2024-09-11 03:42:58 UTC

NP-MRD ID

NP0335886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neoliquiritin 2''-apioside

Description

Based on a literature review very few articles have been published on Neoliquiritin 2''-apioside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306152D          

 39 43  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -3.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -2.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 23  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 13  1  0  0  0  0
 30 16  2  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35 11  1  0  0  0  0
 35 25  1  0  0  0  0
 36 14  1  0  0  0  0
 36 24  1  0  0  0  0
 37 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  1  0  0  0  0
 38 24  1  0  0  0  0
 39 22  1  0  0  0  0
 39 25  1  0  0  0  0
M  END


  Mrv2104 05262306152D          

 39 43  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -3.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -2.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 23  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 13  1  0  0  0  0
 30 16  2  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35 11  1  0  0  0  0
 35 25  1  0  0  0  0
 36 14  1  0  0  0  0
 36 24  1  0  0  0  0
 37 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  1  0  0  0  0
 38 24  1  0  0  0  0
 39 22  1  0  0  0  0
 39 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2

> <INCHI_KEY>
NLALNSGFXCKLLY-UHFFFAOYNA-N

> <FORMULA>
C26H30O13

> <MOLECULAR_WEIGHT>
550.513

> <EXACT_MASS>
550.168641026

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.03530675726607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
-1.0558937813333324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.809225209222985

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.469667874722697

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693033585

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999993

> <JCHEM_REFRACTIVITY>
128.12349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.859  -6.396   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.105  -3.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.828  -4.612   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.352  -6.717   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.684  -5.642   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.741  -5.558   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.074  -2.454   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3   12                                                       
CONECT    2    4   12                                                       
CONECT    3    1   13                                                       
CONECT    4    2   13                                                       
CONECT    5    6   14                                                       
CONECT    6    5   15                                                       
CONECT    7   14   18                                                       
CONECT    8   16   17                                                       
CONECT    9   19   27                                                       
CONECT   10   26   28                                                       
CONECT   11   26   35                                                       
CONECT   12    1    2   17                                                  
CONECT   13    3    4   29                                                  
CONECT   14    5    7   36                                                  
CONECT   15    6   16   18                                                  
CONECT   16    8   15   30                                                  
CONECT   17    8   12   37                                                  
CONECT   18    7   15   37                                                  
CONECT   19    9   20   38                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   24   39                                                  
CONECT   23   25   26   33                                                  
CONECT   24   22   36   38                                                  
CONECT   25   23   35   39                                                  
CONECT   26   10   11   23   34                                             
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   13                                                            
CONECT   30   16                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   23                                                            
CONECT   34   26                                                            
CONECT   35   11   25                                                       
CONECT   36   14   24                                                       
CONECT   37   17   18                                                       
CONECT   38   19   24                                                       
CONECT   39   22   25                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₁₃

Average Mass

550.5130 Da

Monoisotopic Mass

550.16864 Da

IUPAC Name

7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

InChI Identifier

InChI=1/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2

InChI Key

NLALNSGFXCKLLY-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.1	ChemAxon
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.12 m³·mol⁻¹	ChemAxon
Polarizability	55.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Neoliquiritin 2''-apioside (NP0335886)

MOL for NP0335886 (Neoliquiritin 2''-apioside)

3D MOL for NP0335886 (Neoliquiritin 2''-apioside)

3D SDF for NP0335886 (Neoliquiritin 2''-apioside)

3D-SDF for NP0335886 (Neoliquiritin 2''-apioside)

PDB for NP0335886 (Neoliquiritin 2''-apioside)

3D PDB for NP0335886 (Neoliquiritin 2''-apioside)

SMILES for NP0335886 (Neoliquiritin 2''-apioside)

INCHI for NP0335886 (Neoliquiritin 2''-apioside)

Structure for NP0335886 (Neoliquiritin 2''-apioside)

3D Structure for NP0335886 (Neoliquiritin 2''-apioside)