NP-MRD: Showing NP-Card for puyanin (NP0038363)

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Record Information

Version

1.0

Created at

2021-06-20 21:04:27 UTC

Updated at

2021-06-30 00:11:07 UTC

NP-MRD ID

NP0038363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

puyanin

Provided By

JEOL Database JEOL Logo

Description

Puyanin belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. puyanin is found in Glycosmis pseudoracemosa and Glycosmis species (Rutaceae). It was first documented in 2009 (Lukaseder, B., et al.). Based on a literature review very few articles have been published on Puyanin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123043D          

 61 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123043D          

 61 63  0  0  0  0            999 V2000
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    1.3408   -2.3973   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    1.2694   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -1.3200    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7705    1.3209   -4.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    2.3751   -5.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    1.5971   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.8149   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 31 30  2  0  0  0  0
 30  6  1  0  0  0  0
  7  6  1  0  0  0  0
 17 15  2  0  0  0  0
 12 13  1  0  0  0  0
  8  7  1  0  0  0  0
  3  2  1  0  0  0  0
 15 14  1  0  0  0  0
  9 10  2  0  0  0  0
  7 29  1  0  0  0  0
 17 18  1  0  0  0  0
 14 12  2  0  0  0  0
 18 19  1  0  0  0  0
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 15 16  1  0  0  0  0
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  6  5  2  0  0  0  0
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 11 28  2  0  0  0  0
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  5  4  1  0  0  0  0
 23 24  1  0  0  0  0
 11  9  1  0  0  0  0
 24 25  2  3  0  0  0
  4  3  2  0  0  0  0
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 28 17  1  0  0  0  0
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  3 31  1  0  0  0  0
  2  1  1  0  0  0  0
  8 38  1  0  0  0  0
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 27 59  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C2=C1C(=O)C([H])([H])[C@]([H])(O2)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O5/c1-16(2)6-5-7-17(3)8-13-20-21(27)14-22(28)25-23(29)15-24(31-26(20)25)18-9-11-19(30-4)12-10-18/h6,8-12,14,24,27-28H,5,7,13,15H2,1-4H3/b17-8+/t24-/m0/s1

> <INCHI_KEY>
QCPWUZAGZXPQEF-FZRLKEFVSA-N

> <FORMULA>
C26H30O5

> <MOLECULAR_WEIGHT>
422.521

> <EXACT_MASS>
422.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.171345317139505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
6.369283380666667

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.463137436521812

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.697868960617501

> <JCHEM_PKA_STRONGEST_BASIC>
-4.586494245555691

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
123.81750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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    2.0239    1.5971   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.8149   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 31 30  2  0
 30  6  1  0
  7  6  1  0
 17 15  2  0
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  3  2  1  0
 15 14  1  0
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 17 18  1  0
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 18 19  1  0
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 15 16  1  0
 19 20  2  0
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 11 28  2  0
 22 23  1  0
  5  4  1  0
 23 24  1  0
 11  9  1  0
 24 25  2  3
  4  3  2  0
 25 26  1  0
 28 17  1  0
 25 27  1  0
  3 31  1  0
  2  1  1  0
  8 38  1  0
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  7 37  1  6
 14 41  1  0
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 31 61  1  0
 30 60  1  0
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 27 58  1  0
 27 59  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.145  -0.948  -6.560  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.115  -1.818  -5.436  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.329  -1.251  -4.210  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.242  -2.135  -3.133  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.430  -1.687  -1.823  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.708  -0.338  -1.567  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.906   0.174  -0.154  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.264  -0.232   0.398  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.382   0.324   1.788  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.463   0.596   2.307  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.134   0.494   2.560  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.149   0.987   3.867  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.298   1.354   4.514  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.962   1.125   4.577  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.245   0.759   3.978  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.412   0.901   4.678  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.291   0.251   2.670  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.607  -0.132   2.021  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.051   0.881   0.995  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.309   0.686  -0.315  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.247  -0.643  -1.022  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.709   1.854  -1.198  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.536   2.351  -2.052  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.943   3.485  -2.954  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.083   3.461  -4.294  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.466   4.708  -5.047  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.898   2.247  -5.164  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.919   0.138   1.961  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.864  -0.356   0.679  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.809   0.543  -2.654  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.617   0.091  -3.965  0.00  0.00           C+0
HETATM   32  H   UNK     0       0.936  -1.546  -7.452  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.137  -0.500  -6.684  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.370  -0.178  -6.486  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.018  -3.184  -3.316  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.341  -2.397  -1.004  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.802   1.269  -0.166  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.378  -1.320   0.463  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.070   0.177  -0.221  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.058   1.179   3.914  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.996   1.514   5.590  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.213   1.254   5.561  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.400  -0.219   2.772  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.502  -1.140   1.610  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.154   1.890   1.396  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.232  -0.893  -1.430  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.946  -1.471  -0.377  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.535  -0.606  -1.851  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.547   1.550  -1.839  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.088   2.682  -0.585  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.731   2.711  -1.398  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.103   1.527  -2.625  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.120   4.425  -2.430  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.416   4.559  -5.572  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.696   4.957  -5.784  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.585   5.574  -4.386  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.775   2.107  -5.805  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.771   1.321  -4.599  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.020   2.375  -5.805  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.024   1.597  -2.493  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.696   0.815  -4.769  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   31                                                  
CONECT    4    5    3   35                                                  
CONECT    5    6    4   36                                                  
CONECT    6   30    7    5                                                  
CONECT    7    6    8   29   37                                             
CONECT    8    9    7   38   39                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11   12   28    9                                                  
CONECT   12   13   14   11                                                  
CONECT   13   12   40                                                       
CONECT   14   15   12   41                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   42                                                       
CONECT   17   15   18   28                                                  
CONECT   18   17   19   43   44                                             
CONECT   19   18   20   45                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   46   47   48                                             
CONECT   22   20   23   49   50                                             
CONECT   23   22   24   51   52                                             
CONECT   24   23   25   53                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   54   55   56                                             
CONECT   27   25   57   58   59                                             
CONECT   28   29   11   17                                                  
CONECT   29    7   28                                                       
CONECT   30   31    6   60                                                  
CONECT   31   30    3   61                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
    1.1453   -0.9475   -6.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -1.8178   -5.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -1.2509   -4.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -2.1352   -3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -1.6870   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -0.3378   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    0.1739   -0.1540 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2639   -0.2320    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    0.3237    1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    0.5962    2.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    0.4942    2.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.9871    3.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    1.3543    4.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    1.1250    4.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.7591    3.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    0.9009    4.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    0.2514    2.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -0.1315    2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.8814    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    0.6856   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467   -0.6432   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    1.8539   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    2.3510   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429    3.4853   -2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    3.4610   -4.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    4.7085   -5.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    2.2473   -5.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    0.1376    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -0.3560    0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    0.5425   -2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    0.0907   -3.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -1.5460   -7.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -0.4996   -6.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.1781   -6.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -3.1836   -3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -2.3973   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    1.2694   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -1.3200    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.1772   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    1.1786    3.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.5143    5.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    1.2540    5.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -0.2186    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.1397    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    1.8900    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -0.8931   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -1.4707   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -0.6064   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    1.5502   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    2.6821   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    2.7112   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    1.5274   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    4.4249   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    4.5588   -5.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    4.9567   -5.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    5.5738   -4.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    2.1072   -5.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    1.3209   -4.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    2.3751   -5.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    1.5971   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.8149   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 31 30  2  0
 30  6  1  0
  7  6  1  0
 17 15  2  0
 12 13  1  0
  8  7  1  0
  3  2  1  0
 15 14  1  0
  9 10  2  0
  7 29  1  0
 17 18  1  0
 14 12  2  0
 18 19  1  0
 12 11  1  0
 15 16  1  0
 19 20  2  0
 28 29  1  0
 20 21  1  0
  6  5  2  0
 20 22  1  0
 11 28  2  0
 22 23  1  0
  5  4  1  0
 23 24  1  0
 11  9  1  0
 24 25  2  3
  4  3  2  0
 25 26  1  0
 28 17  1  0
 25 27  1  0
  3 31  1  0
  2  1  1  0
  8 38  1  0
  8 39  1  0
  7 37  1  6
 14 41  1  0
  5 36  1  0
  4 35  1  0
 31 61  1  0
 30 60  1  0
 13 40  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 16 42  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₅

Average Mass

422.5210 Da

Monoisotopic Mass

422.20932 Da

IUPAC Name

(2S)-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C2=C1C(=O)C([H])([H])[C@]([H])(O2)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H30O5/c1-16(2)6-5-7-17(3)8-13-20-21(27)14-22(28)25-23(29)15-24(31-26(20)25)18-9-11-19(30-4)12-10-18/h6,8-12,14,24,27-28H,5,7,13,15H2,1-4H3/b17-8+/t24-/m0/s1

InChI Key

QCPWUZAGZXPQEF-FZRLKEFVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glycosmis pseudoracemosa	LOTUS Database	35616633
Glycosmis species (Rutaceae)	JEOL database	Lukaseder, B., et al, Phytochemstry, 70, 1030 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavanones

Alternative Parents

Substituents

8-prenylated flavanone
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavanone
5-hydroxyflavonoid
7-hydroxyflavonoid
Chromone
Aromatic monoterpenoid
Benzopyran
Chromane
1-benzopyran
Bicyclic monoterpenoid
Monoterpenoid
Anisole
Aryl alkyl ketone
Aryl ketone
Phenol ether
Phenoxy compound
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.71	ALOGPS
logP	6.37	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.7	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.82 m³·mol⁻¹	ChemAxon
Polarizability	47.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

101480805

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lukaseder, B., et al. (2009). Lukaseder, B., et al, Phytochemstry, 70, 1030 (2009). Phytochem..

Showing NP-Card for puyanin (NP0038363)

MOL for NP0038363 (puyanin)

3D MOL for NP0038363 (puyanin)

3D SDF for NP0038363 (puyanin)

3D-SDF for NP0038363 (puyanin)

PDB for NP0038363 (puyanin)

3D PDB for NP0038363 (puyanin)

SMILES for NP0038363 (puyanin)

INCHI for NP0038363 (puyanin)

Structure for NP0038363 (puyanin)

3D Structure for NP0038363 (puyanin)