NP-MRD: Showing NP-Card for Phellibaumin D (NP0009991)

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Record Information

Version

2.0

Created at

2021-01-05 19:39:36 UTC

Updated at

2021-07-15 17:04:49 UTC

NP-MRD ID

NP0009991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phellibaumin D

Provided By

NPAtlas

Description

Phellibaumin D is found in Phellinus and Sanghuangporus baumii. Based on a literature review very few articles have been published on (2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}prop-2-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242106543D          

 47 49  0  0  0  0            999 V2000
   -4.2036    2.3583   -0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    2.0992    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8241   -0.1391    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    0.5153    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9679    0.6045    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END

  Mrv1652306242106543D          

 47 49  0  0  0  0            999 V2000
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  8 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009991

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O9/c23-15-5-2-11(8-17(15)25)1-4-13-10-19(27)20(22(30)31-13)14(21(28)29)7-12-3-6-16(24)18(26)9-12/h1-10,23-27H,(H,28,29)/b4-1+,14-7-

> <INCHI_KEY>
HODNKSQSWYYPLV-IHRVKPHJSA-N

> <FORMULA>
C22H16O9

> <MOLECULAR_WEIGHT>
424.361

> <EXACT_MASS>
424.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
42.80622625934605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}prop-2-enoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.886725205

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.320679445325284

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9071489967165527

> <JCHEM_PKA_STRONGEST_BASIC>
-6.280777041613306

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
112.68299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.2036    2.3583   -0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    2.0992    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    3.1860    0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.7551    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -0.2495    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241   -0.1391    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    0.5153    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9679    0.6045    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430    0.0255    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0243    0.1212   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9170   -0.6366   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285   -1.2077   -1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442   -0.7149   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    0.4717    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.6286    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -1.3999    1.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -0.9510    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -0.2304    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.5716    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    0.1172   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143   -0.1635   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -1.1913    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715   -1.4274    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1044   -0.6107   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4820   -0.8458   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391    0.4280   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652    1.2672   -1.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    0.6525   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.7852   -0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    1.1616   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    2.1476   -1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    4.1205   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -1.2583    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    0.9803    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476    1.1257    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5862   -0.2634   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0953   -1.6961   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -1.2382   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -2.1807    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -1.7951    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -1.4125    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    0.9672   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613   -1.8484    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850   -2.2513    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8568   -1.6191    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3507    1.1647   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    1.4765   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  2  0
 13  6  1  0
 30 14  1  0
 28 21  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -4.204   2.358  -0.028  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.973   2.099   0.076  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.130   3.186   0.083  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.504   0.755   0.187  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.382  -0.250   0.253  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.824  -0.139   0.240  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.582   0.515   1.184  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.968   0.605   1.102  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.643   0.026   0.047  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.024   0.121  -0.024  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.917  -0.637  -0.913  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.628  -1.208  -1.959  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.544  -0.715  -0.816  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.076   0.472   0.348  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.731  -0.629   1.134  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.604  -1.400   1.849  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.630  -0.951   1.189  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.581  -0.230   0.511  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.008  -0.572   0.572  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.902   0.117  -0.074  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.314  -0.164  -0.057  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.892  -1.191   0.640  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.271  -1.427   0.627  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.104  -0.611  -0.104  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.482  -0.846  -0.117  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.539   0.428  -0.811  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.365   1.267  -1.558  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.181   0.653  -0.793  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.174   0.785  -0.201  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.088   1.162  -0.313  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.384   2.148  -1.028  0.00  0.00           O+0
HETATM   32  H   UNK     0      -2.371   4.120  -0.161  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.932  -1.258   0.275  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.096   0.980   2.057  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.548   1.126   1.856  0.00  0.00           H+0
HETATM   36  H   UNK     0      -9.586  -0.263  -0.743  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.095  -1.696  -2.667  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.993  -1.238  -1.579  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.303  -2.181   2.399  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.954  -1.795   1.783  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.293  -1.413   1.169  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.532   0.967  -0.666  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.261  -1.848   1.222  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.685  -2.251   1.192  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.857  -1.619   0.415  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.351   1.165  -1.617  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.754   1.476  -1.356  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   32                                                       
CONECT    4    2    5   14                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   36                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   37                                                       
CONECT   13   11    6   38                                                  
CONECT   14    4   15   30                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   39                                                       
CONECT   17   15   18   40                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   43                                                  
CONECT   23   22   24   44                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   45                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26   46                                                       
CONECT   28   26   21   47                                                  
CONECT   29   18   30                                                       
CONECT   30   29   31   14                                                  
CONECT   31   30                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
   -4.2036    2.3583   -0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    2.0992    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    3.1860    0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.7551    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -0.2495    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241   -0.1391    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    0.5153    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9679    0.6045    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430    0.0255    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0243    0.1212   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9170   -0.6366   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285   -1.2077   -1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442   -0.7149   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    0.4717    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.6286    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -1.3999    1.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -0.9510    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -0.2304    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.5716    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    0.1172   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143   -0.1635   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -1.1913    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715   -1.4274    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1044   -0.6107   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4820   -0.8458   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391    0.4280   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652    1.2672   -1.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    0.6525   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.7852   -0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    1.1616   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    2.1476   -1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    4.1205   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -1.2583    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    0.9803    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476    1.1257    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5862   -0.2634   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0953   -1.6961   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -1.2382   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -2.1807    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -1.7951    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -1.4125    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    0.9672   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613   -1.8484    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850   -2.2513    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8568   -1.6191    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3507    1.1647   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    1.4765   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  2  0
 13  6  1  0
 30 14  1  0
 28 21  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2Z)-3-(3,4-Dihydroxyphenyl)-2-{6-[(e)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}prop-2-enoate	Generator

Chemical Formula

C₂₂H₁₆O₉

Average Mass

424.3610 Da

Monoisotopic Mass

424.07943 Da

IUPAC Name

(2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}prop-2-enoic acid

Traditional Name

(2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(=C/C1=CC(O)=C(O)C=C1)\C1=C(O)C=C(OC1=O)\C=C\C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C22H16O9/c23-15-5-2-11(8-17(15)25)1-4-13-10-19(27)20(22(30)31-13)14(21(28)29)7-12-3-6-16(24)18(26)9-12/h1-10,23-27H,(H,28,29)/b4-1+,14-7-

InChI Key

HODNKSQSWYYPLV-IHRVKPHJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Phellinus	NPAtlas	21531558
Sanghuangporus baumii	LOTUS Database	35616633

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	3.29	ALOGPS
logP	2.89	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.68 m³·mol⁻¹	ChemAxon
Polarizability	42.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009894

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26336826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54728960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phellibaumin D (NP0009991)

MOL for NP0009991 (Phellibaumin D)

3D MOL for NP0009991 (Phellibaumin D)

3D SDF for NP0009991 (Phellibaumin D)

3D-SDF for NP0009991 (Phellibaumin D)

PDB for NP0009991 (Phellibaumin D)

3D PDB for NP0009991 (Phellibaumin D)

SMILES for NP0009991 (Phellibaumin D)

INCHI for NP0009991 (Phellibaumin D)

Structure for NP0009991 (Phellibaumin D)

3D Structure for NP0009991 (Phellibaumin D)