NP-MRD: Showing NP-Card for moracin M (NP0039625)

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Record Information

Version

2.0

Created at

2021-06-20 22:00:08 UTC

Updated at

2021-06-30 00:13:04 UTC

NP-MRD ID

NP0039625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

moracin M

Provided By

JEOL Database JEOL Logo

Description

moracin M is found in Artocarpus dadah , Bagassa guianensis Aubl., Broussonetia papyrifera , Fusarium solani, Morus alba , Morus insignis and Smilax bracteata. moracin M was first documented in 2010 (Royer, M., et al.). Based on a literature review very few articles have been published on 5-[5-(3-hydroxy-3-methylbutyl)-6-methoxy-1-benzofuran-2-yl]benzene-1,3-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100003D          

 47 49  0  0  0  0            999 V2000
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   -3.2660   -0.5128    1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6292   -0.0009   -1.4951 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


  Mrv1652306212100003D          

 47 49  0  0  0  0            999 V2000
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 14 33  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C1=C([H])C2=C([H])C(=C(OC([H])([H])[H])C([H])=C2O1)C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-20(2,23)5-4-12-6-13-9-18(25-19(13)11-17(12)24-3)14-7-15(21)10-16(22)8-14/h6-11,21-23H,4-5H2,1-3H3

> <INCHI_KEY>
VYAUAPDLFZUPJK-UHFFFAOYSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.391

> <EXACT_MASS>
342.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.556912318052476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[5-(3-hydroxy-3-methylbutyl)-6-methoxy-1-benzofuran-2-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.597825589

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.27248732420268

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.816981335072812

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6304049264187785

> <JCHEM_POLAR_SURFACE_AREA>
83.06

> <JCHEM_REFRACTIVITY>
95.56669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[5-(3-hydroxy-3-methylbutyl)-6-methoxy-1-benzofuran-2-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.9822    0.6789    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -0.5128    1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -0.6727    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    0.2132    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -0.1004   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.6356   -1.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.0009   -1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    0.6333   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    1.8368   -3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    2.4258   -4.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    3.5945   -4.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.8425   -4.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    0.6531   -3.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    0.0344   -3.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520    0.0489   -2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -1.1460   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -1.2159    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -2.0996    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -1.8209    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -2.7953    2.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -3.7974    1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -4.7510    2.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -5.6389    3.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544   -5.6265    2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -3.9917    3.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085    0.6659    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565    0.7175    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    1.5675    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    1.1031   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.3091   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    3.8856   -4.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    2.3230   -5.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673    0.5658   -4.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -0.8814   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.8509   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -2.9847    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -2.2371    3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -3.3245    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -4.3807    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -3.2344    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -6.2131    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -5.0497    4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931   -6.3437    4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -6.2568    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -6.2734    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -5.0105    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357   -3.3574    3.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 13 12  2  0
 18 17  2  0
 12 10  1  0
  3 19  2  0
 10  9  2  0
  9  8  1  0
  7  8  1  0
  5  4  2  0
 10 11  1  0
 17 16  1  0
 13 14  1  0
 16  7  2  0
  3  2  1  0
  7  6  1  0
  2  1  1  0
  6  5  1  0
 19 20  1  0
  4  3  1  0
 20 21  1  0
  5 17  1  0
 21 22  1  0
  8 15  2  0
 22 23  1  0
 22 24  1  0
 15 13  1  0
 22 25  1  0
 18 36  1  0
  4 29  1  0
 16 35  1  0
 15 34  1  0
 12 32  1  0
  9 30  1  0
 11 31  1  0
 14 33  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  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      -3.982   0.679   1.411  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.266  -0.513   1.710  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.033  -0.673   1.124  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.496   0.213   0.180  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.237  -0.100  -0.331  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.442   0.636  -1.253  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.629  -0.001  -1.495  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.518   0.633  -2.467  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.164   1.837  -3.100  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.027   2.426  -4.024  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.704   3.595  -4.650  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.247   1.843  -4.340  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.600   0.653  -3.717  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.785   0.034  -3.988  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.752   0.049  -2.790  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.701  -1.146  -0.723  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.500  -1.216   0.030  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.045  -2.100   0.975  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.315  -1.821   1.527  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.893  -2.795   2.537  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.843  -3.797   1.868  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.548  -4.751   2.852  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.561  -5.639   3.611  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.554  -5.627   2.098  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.272  -3.992   3.821  0.00  0.00           O+0
HETATM   26  H   UNK     0      -4.909   0.666   1.994  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.256   0.718   0.352  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.415   1.567   1.708  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.002   1.103  -0.165  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.214   2.309  -2.866  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.832   3.886  -4.333  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.897   2.323  -5.063  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.267   0.566  -4.644  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.070  -0.881  -2.328  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.519  -1.851  -0.701  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.509  -2.985   1.276  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.402  -2.237   3.331  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.069  -3.325   3.030  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.292  -4.381   1.118  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.609  -3.234   1.318  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.927  -6.213   2.927  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.919  -5.050   4.274  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.093  -6.344   4.260  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.061  -6.257   1.352  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.105  -6.273   2.791  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.305  -5.011   1.590  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.836  -3.357   3.344  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3   19    2    4                                                  
CONECT    4    5    3   29                                                  
CONECT    5    4    6   17                                                  
CONECT    6    7    5                                                       
CONECT    7    8   16    6                                                  
CONECT    8    9    7   15                                                  
CONECT    9   10    8   30                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   31                                                       
CONECT   12   13   10   32                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   33                                                       
CONECT   15    8   13   34                                                  
CONECT   16   17    7   35                                                  
CONECT   17   18   16    5                                                  
CONECT   18   19   17   36                                                  
CONECT   19   18    3   20                                                  
CONECT   20   19   21   37   38                                             
CONECT   21   20   22   39   40                                             
CONECT   22   21   23   24   25                                             
CONECT   23   22   41   42   43                                             
CONECT   24   22   44   45   46                                             
CONECT   25   22   47                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    9                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   18                                                            
CONECT   37   20                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
CONECT   42   23                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
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
   -3.9822    0.6789    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -0.5128    1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -0.6727    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    0.2132    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -0.1004   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.6356   -1.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.0009   -1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    0.6333   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    1.8368   -3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    2.4258   -4.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    3.5945   -4.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.8425   -4.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    0.6531   -3.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    0.0344   -3.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520    0.0489   -2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -1.1460   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -1.2159    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -2.0996    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -1.8209    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -2.7953    2.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -3.7974    1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -4.7510    2.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -5.6389    3.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544   -5.6265    2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -3.9917    3.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085    0.6659    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565    0.7175    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    1.5675    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    1.1031   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.3091   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    3.8856   -4.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    2.3230   -5.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673    0.5658   -4.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -0.8814   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.8509   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -2.9847    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -2.2371    3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -3.3245    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -4.3807    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -3.2344    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -6.2131    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -5.0497    4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931   -6.3437    4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -6.2568    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -6.2734    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -5.0105    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357   -3.3574    3.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 13 12  2  0
 18 17  2  0
 12 10  1  0
  3 19  2  0
 10  9  2  0
  9  8  1  0
  7  8  1  0
  5  4  2  0
 10 11  1  0
 17 16  1  0
 13 14  1  0
 16  7  2  0
  3  2  1  0
  7  6  1  0
  2  1  1  0
  6  5  1  0
 19 20  1  0
  4  3  1  0
 20 21  1  0
  5 17  1  0
 21 22  1  0
  8 15  2  0
 22 23  1  0
 22 24  1  0
 15 13  1  0
 22 25  1  0
 18 36  1  0
  4 29  1  0
 16 35  1  0
 15 34  1  0
 12 32  1  0
  9 30  1  0
 11 31  1  0
 14 33  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₅

Average Mass

342.3910 Da

Monoisotopic Mass

342.14672 Da

IUPAC Name

5-[5-(3-hydroxy-3-methylbutyl)-6-methoxy-1-benzofuran-2-yl]benzene-1,3-diol

Traditional Name

5-[5-(3-hydroxy-3-methylbutyl)-6-methoxy-1-benzofuran-2-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C1=C([H])C2=C([H])C(=C(OC([H])([H])[H])C([H])=C2O1)C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H22O5/c1-20(2,23)5-4-12-6-13-9-18(25-19(13)11-17(12)24-3)14-7-15(21)10-16(22)8-14/h6-11,21-23H,4-5H2,1-3H3

InChI Key

VYAUAPDLFZUPJK-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Artocarpus dadah	Plant	KNApSAcK
Bagassa guianensis	JEOL database	Royer, M., et al, Phytochem. 71, 1708 (2010)
Broussonetia papyrifera	Plant	KNApSAcK
Fusarium solani	Fungi	KNApSAcK
Morus alba	Plant	KNApSAcK
Morus insignis	Plant	KNApSAcK
Smilax bracteata	Plant	KNApSAcK

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
Benzofuran
Anisole
Phenol ether
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Tertiary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	3.95	ALOGPS
logP	3.6	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.57 m³·mol⁻¹	ChemAxon
Polarizability	38.56 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58963641

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102048879

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Royer, M., et al. (2010). Royer, M., et al, Phytochem. 71, 1708 (2010). Phytochem..

Showing NP-Card for moracin M (NP0039625)

MOL for NP0039625 (moracin M)

3D MOL for NP0039625 (moracin M)

3D SDF for NP0039625 (moracin M)

3D-SDF for NP0039625 (moracin M)

PDB for NP0039625 (moracin M)

3D PDB for NP0039625 (moracin M)

SMILES for NP0039625 (moracin M)

INCHI for NP0039625 (moracin M)

Structure for NP0039625 (moracin M)

3D Structure for NP0039625 (moracin M)