NP-MRD: Showing NP-Card for luteolin 8-C-beta-kerriopyranoside (NP0042804)

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Record Information

Version

2.0

Created at

2021-06-21 00:22:47 UTC

Updated at

2021-06-30 00:18:06 UTC

NP-MRD ID

NP0042804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

luteolin 8-C-beta-kerriopyranoside

Provided By

JEOL Database JEOL Logo

Description

luteolin 8-C-beta-kerriopyranoside is found in Arthraxon hispidus. luteolin 8-C-beta-kerriopyranoside was first documented in 2013 (Quan, G.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102223D          

 48 51  0  0  0  0            999 V2000
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    3.2084   -0.0276   -3.1298 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102223D          

 48 51  0  0  0  0            999 V2000
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 19 20  1  0  0  0  0
  9 11  2  0  0  0  0
 21 22  1  0  0  0  0
 25  5  2  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 25 11  1  0  0  0  0
 12 13  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  1  0  0  0
 29 47  1  6  0  0  0
 30 48  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  1  0  0  0
  8 37  1  0  0  0  0
 14 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 23 44  1  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 10 38  1  0  0  0  0
  7 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(O[H])C(=C2O1)[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O9/c1-8-20(28)15(27)7-17(29-8)19-13(25)5-12(24)18-14(26)6-16(30-21(18)19)9-2-3-10(22)11(23)4-9/h2-6,8,17,20,22-25,28H,7H2,1H3/t8-,17-,20-/m0/s1

> <INCHI_KEY>
ANPHQBIIOXXORB-KDKLKJLKSA-N

> <FORMULA>
C21H18O9

> <MOLECULAR_WEIGHT>
414.366

> <EXACT_MASS>
414.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.75388850000569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,5S,6S)-5-hydroxy-6-methyl-4-oxooxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.0230475086666666

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9994382424382735

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.191902684572068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9211077074105107

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
104.36449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,5S,6S)-5-hydroxy-6-methyl-4-oxooxan-2-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    4.3296    0.1955   -4.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084   -0.0276   -3.1298 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4144   -1.1278   -3.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -1.5107   -2.6503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7263   -2.7937   -3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -3.1926   -4.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -2.4827   -5.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -4.3406   -4.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -5.1280   -3.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -6.2424   -4.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -4.7649   -2.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -5.5735   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -6.5945   -1.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -5.1066   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -3.9757    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -3.4530    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -3.3667    2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -2.8513    3.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -2.4171    4.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -1.9031    5.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -2.4930    3.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -2.0619    3.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -3.0020    1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -3.2093   -0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -3.6080   -2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -0.3821   -2.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    0.8703   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.6241   -1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    1.2301   -2.9649 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0986    2.2722   -2.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171   -0.7209   -4.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238    0.4424   -5.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    0.9987   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.3081   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -1.6967   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -1.8921   -5.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -4.6213   -5.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -6.7054   -3.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -5.7163    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -3.6876    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -2.7948    4.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -1.9002    5.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -1.7471    4.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -3.0495    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -0.1809   -3.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -0.6078   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.5859   -3.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    2.8241   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 29  1  0
 29  2  1  0
  2  3  1  0
  3  4  1  0
 29 30  1  0
 25 24  1  0
 11 12  1  0
 12 14  1  0
 14 15  2  0
 15 24  1  0
 27 28  2  0
 16 17  2  0
 17 18  1  0
  4 26  1  0
 18 19  2  0
  6  8  2  0
 19 21  1  0
 26 27  1  0
 21 23  2  0
 23 16  1  0
 15 16  1  0
  8  9  1  0
 19 20  1  0
  9 11  2  0
 21 22  1  0
 25  5  2  0
  9 10  1  0
  5  6  1  0
  6  7  1  0
 25 11  1  0
 12 13  2  0
  2  1  1  0
  4  5  1  0
  4 35  1  1
 29 47  1  6
 30 48  1  0
 26 45  1  0
 26 46  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  8 37  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 23 44  1  0
 20 42  1  0
 22 43  1  0
 10 38  1  0
  7 36  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.330   0.196  -4.139  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.208  -0.028  -3.130  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.414  -1.128  -3.609  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.408  -1.511  -2.650  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.726  -2.794  -3.099  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.653  -3.193  -4.444  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.251  -2.483  -5.447  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.037  -4.341  -4.834  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.663  -5.128  -3.876  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.319  -6.242  -4.323  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.604  -4.765  -2.530  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.259  -5.574  -1.493  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.876  -6.595  -1.776  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.148  -5.107  -0.106  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.474  -3.976   0.142  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.312  -3.453   1.511  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.401  -3.367   2.398  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.239  -2.851   3.690  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.017  -2.417   4.093  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.241  -1.903   5.339  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.098  -2.493   3.220  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.330  -2.062   3.621  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.946  -3.002   1.937  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.148  -3.209  -0.828  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.081  -3.608  -2.144  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.391  -0.382  -2.518  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.127   0.870  -2.128  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.714   1.624  -1.245  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.349   1.230  -2.965  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.099   2.272  -2.354  0.00  0.00           O+0
HETATM   31  H   UNK     0       4.917  -0.721  -4.263  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.924   0.442  -5.126  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.002   0.999  -3.824  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.670  -0.308  -2.174  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.923  -1.697  -1.699  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.914  -1.892  -5.032  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.078  -4.621  -5.883  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.709  -6.705  -3.547  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.614  -5.716   0.657  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.393  -3.688   2.087  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.097  -2.795   4.353  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.602  -1.900   5.825  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.195  -1.747   4.537  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.812  -3.050   1.283  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.118  -0.181  -3.468  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.365  -0.608  -1.760  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.977   1.586  -3.933  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.455   2.824  -1.865  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2   29    3    1   34                                             
CONECT    3    2    4                                                       
CONECT    4    3   26    5   35                                             
CONECT    5   25    6    4                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6   36                                                       
CONECT    8    6    9   37                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9   38                                                       
CONECT   11   12    9   25                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   39                                                  
CONECT   15   14   24   16                                                  
CONECT   16   17   23   15                                                  
CONECT   17   16   18   40                                                  
CONECT   18   17   19   41                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   42                                                       
CONECT   21   19   23   22                                                  
CONECT   22   21   43                                                       
CONECT   23   21   16   44                                                  
CONECT   24   25   15                                                       
CONECT   25   24    5   11                                                  
CONECT   26    4   27   45   46                                             
CONECT   27   29   28   26                                                  
CONECT   28   27                                                            
CONECT   29   27    2   30   47                                             
CONECT   30   29   48                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    4                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38   10                                                            
CONECT   39   14                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   20                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   26                                                            
CONECT   46   26                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    4.3296    0.1955   -4.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084   -0.0276   -3.1298 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4144   -1.1278   -3.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -1.5107   -2.6503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7263   -2.7937   -3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -3.1926   -4.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -2.4827   -5.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -4.3406   -4.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -5.1280   -3.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -6.2424   -4.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -4.7649   -2.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -5.5735   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -6.5945   -1.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -5.1066   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -3.9757    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -3.4530    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -3.3667    2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -2.8513    3.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -2.4171    4.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -1.9031    5.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -2.4930    3.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -2.0619    3.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -3.0020    1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -3.2093   -0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -3.6080   -2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -0.3821   -2.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    0.8703   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.6241   -1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    1.2301   -2.9649 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0986    2.2722   -2.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171   -0.7209   -4.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238    0.4424   -5.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    0.9987   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.3081   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -1.6967   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -1.8921   -5.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -4.6213   -5.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -6.7054   -3.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -5.7163    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -3.6876    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -2.7948    4.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -1.9002    5.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -1.7471    4.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -3.0495    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -0.1809   -3.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -0.6078   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.5859   -3.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    2.8241   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 29  1  0
 29  2  1  0
  2  3  1  0
  3  4  1  0
 29 30  1  0
 25 24  1  0
 11 12  1  0
 12 14  1  0
 14 15  2  0
 15 24  1  0
 27 28  2  0
 16 17  2  0
 17 18  1  0
  4 26  1  0
 18 19  2  0
  6  8  2  0
 19 21  1  0
 26 27  1  0
 21 23  2  0
 23 16  1  0
 15 16  1  0
  8  9  1  0
 19 20  1  0
  9 11  2  0
 21 22  1  0
 25  5  2  0
  9 10  1  0
  5  6  1  0
  6  7  1  0
 25 11  1  0
 12 13  2  0
  2  1  1  0
  4  5  1  0
  4 35  1  1
 29 47  1  6
 30 48  1  0
 26 45  1  0
 26 46  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  8 37  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 23 44  1  0
 20 42  1  0
 22 43  1  0
 10 38  1  0
  7 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₉

Average Mass

414.3660 Da

Monoisotopic Mass

414.09508 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,5S,6S)-5-hydroxy-6-methyl-4-oxooxan-2-yl]-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,5S,6S)-5-hydroxy-6-methyl-4-oxooxan-2-yl]chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(O[H])C(=C2O1)[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)C1([H])[H]

InChI Identifier

InChI=1S/C21H18O9/c1-8-20(28)15(27)7-17(29-8)19-13(25)5-12(24)18-14(26)6-16(30-21(18)19)9-2-3-10(22)11(23)4-9/h2-6,8,17,20,22-25,28H,7H2,1H3/t8-,17-,20-/m0/s1

InChI Key

ANPHQBIIOXXORB-KDKLKJLKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arthraxon hispidus	JEOL database	Quan, G.-H., et al., Chem. Pharm. Bull. 61, 920 (2013)

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	2.22	ALOGPS
logP	2.02	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.19	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.36 m³·mol⁻¹	ChemAxon
Polarizability	40.75 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Quan, G.-H., et al. (2013). Quan, G.-H., et al., Chem. Pharm. Bull. 61, 920 (2013). Chem. Pharm. Bull..

Showing NP-Card for luteolin 8-C-beta-kerriopyranoside (NP0042804)

MOL for NP0042804 (luteolin 8-C-beta-kerriopyranoside)

3D MOL for NP0042804 (luteolin 8-C-beta-kerriopyranoside)

3D SDF for NP0042804 (luteolin 8-C-beta-kerriopyranoside)

3D-SDF for NP0042804 (luteolin 8-C-beta-kerriopyranoside)

PDB for NP0042804 (luteolin 8-C-beta-kerriopyranoside)

3D PDB for NP0042804 (luteolin 8-C-beta-kerriopyranoside)

SMILES for NP0042804 (luteolin 8-C-beta-kerriopyranoside)

INCHI for NP0042804 (luteolin 8-C-beta-kerriopyranoside)

Structure for NP0042804 (luteolin 8-C-beta-kerriopyranoside)

3D Structure for NP0042804 (luteolin 8-C-beta-kerriopyranoside)