NP-MRD: Showing NP-Card for eryzerin E (NP0030888)

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Record Information

Version

2.0

Created at

2021-06-19 22:07:30 UTC

Updated at

2021-06-29 23:59:09 UTC

NP-MRD ID

NP0030888

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eryzerin E

Provided By

JEOL Database JEOL Logo

Description

(6AS,11aS)-3,6a-dihydroxy-9-methoxy-4,10- di(gamma,gamma)-dimethylallyl)pterocarpan belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. eryzerin E is found in Erythrina zeyheri. eryzerin E was first documented in 2003 (Tanaka, H., et al.). Based on a literature review very few articles have been published on (6aS,11aS)-3,6a-dihydroxy-9-methoxy-4,10- di(gamma,gamma)-dimethylallyl)pterocarpan.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100073D          

 61 64  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100073D          

 61 64  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0030888

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(C([H])=C1[H])[C@]1([H])OC3=C(C([H])=C([H])C(OC([H])([H])[H])=C3C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1(O[H])C([H])([H])O2)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O5/c1-15(2)6-8-17-21(27)12-10-19-23(17)30-14-26(28)20-11-13-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m0/s1

> <INCHI_KEY>
XOWMUIMFYAHWQD-IZZNHLLZSA-N

> <FORMULA>
C26H30O5

> <MOLECULAR_WEIGHT>
422.521

> <EXACT_MASS>
422.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.94766459464401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10S)-14-methoxy-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10-diol

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
5.311177013

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.057141889857773

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.217132032305486

> <JCHEM_PKA_STRONGEST_BASIC>
-4.100223237738153

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
122.63459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10S)-14-methoxy-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  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       6.592   0.140   1.250  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.393  -0.623   1.260  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.542  -0.485   0.192  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.781   0.367  -0.906  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.857   0.474  -1.951  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.705  -0.284  -1.888  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.478  -1.143  -0.820  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.367  -1.263   0.243  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.045  -2.165   1.410  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.325  -1.434   2.513  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.035  -1.545   2.889  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.497  -0.721   4.029  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.015  -2.442   2.243  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.287  -1.824  -0.917  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.870  -1.616  -2.293  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.637  -1.578  -2.359  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.377  -2.687  -1.928  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.766  -2.684  -2.023  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.424  -1.578  -2.554  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.789  -1.656  -2.586  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.717  -0.458  -3.019  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.431   0.724  -3.642  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.042   1.632  -2.607  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.321   2.046  -2.503  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.438   1.690  -3.445  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.736   2.958  -1.377  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.315  -0.464  -2.882  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.633   0.648  -3.317  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.592   0.864  -2.601  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.533  -0.321  -2.800  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.940  -0.421  -4.165  0.00  0.00           O+0
HETATM   32  H   UNK     0       7.143  -0.092   2.167  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.228  -0.134   0.402  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.377   1.214   1.256  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.681   0.970  -0.971  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.043   1.139  -2.790  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.970  -2.591   1.820  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.488  -3.039   1.058  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.965  -0.739   3.057  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.261  -0.073   4.471  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.321  -0.081   3.681  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.116  -1.373   4.821  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.407  -3.127   2.987  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.800  -1.843   1.825  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.418  -3.054   1.434  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.217  -2.478  -2.882  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.872  -3.557  -1.513  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.338  -3.541  -1.678  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.146  -0.752  -2.599  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.740   1.317  -4.253  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.166   0.341  -4.356  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.325   1.987  -1.865  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.879   2.600  -3.866  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.221   1.143  -2.909  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.120   1.069  -4.285  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.904   3.200  -0.707  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.519   2.483  -0.775  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.127   3.900  -1.776  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.366   1.066  -1.545  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.038   1.776  -3.015  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.124  -0.381  -4.697  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6   36                                                  
CONECT    6   30    7    5                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   37   38                                             
CONECT   10    9   11   39                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   40   41   42                                             
CONECT   13   11   43   44   45                                             
CONECT   14    7   15                                                       
CONECT   15   16   30   14   46                                             
CONECT   16   15   27   17                                                  
CONECT   17   18   16   47                                                  
CONECT   18   17   19   48                                                  
CONECT   19   21   20   18                                                  
CONECT   20   19   49                                                       
CONECT   21   19   27   22                                                  
CONECT   22   21   23   50   51                                             
CONECT   23   22   24   52                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24   53   54   55                                             
CONECT   26   24   56   57   58                                             
CONECT   27   21   28   16                                                  
CONECT   28   27   29                                                       
CONECT   29   30   28   59   60                                             
CONECT   30    6   15   29   31                                             
CONECT   31   30   61                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   15                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   31                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
    6.5920    0.1401    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929   -0.6227    1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -0.4850    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    0.3668   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.4744   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -0.2844   -1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -1.1427   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -1.2632    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -2.1649    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -1.4335    2.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -1.5450    2.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -0.7209    4.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -2.4424    2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866   -1.8236   -0.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -1.6156   -2.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6372   -1.5776   -2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -2.6869   -1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -2.6836   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -1.5778   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887   -1.6560   -2.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -0.4584   -3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    0.7241   -3.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    1.6323   -2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206    2.0462   -2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378    1.6898   -3.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364    2.9581   -1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -0.4640   -2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    0.6478   -3.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    0.8641   -2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -0.3207   -2.8002 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9402   -0.4212   -4.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430   -0.0924    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -0.1342    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3772    1.2137    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809    0.9699   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    1.1389   -2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -2.5912    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -3.0387    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -0.7385    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.0728    4.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.0809    3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160   -1.3735    4.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -3.1265    2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -1.8431    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -3.0541    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -2.4781   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -3.5571   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -3.5408   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456   -0.7522   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    1.3174   -4.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    0.3408   -4.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    1.9873   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793    2.5997   -3.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2205    1.1435   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    1.0685   -4.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042    3.2001   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186    2.4835   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267    3.9002   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    1.0663   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.7757   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -0.3809   -4.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  2  0
 24 26  1  0
 21 27  1  0
 30  6  1  0
 27 28  1  0
  6  7  2  0
 16 15  1  0
  7  8  1  0
 15 30  1  0
  8  3  2  0
 30 29  1  0
  3  4  1  0
 29 28  1  0
  4  5  2  0
  5  6  1  0
 27 16  2  0
  7 14  1  0
 19 20  1  0
  3  2  1  0
 17 18  2  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 16 17  1  0
 10 11  2  3
 22 23  1  0
 11 12  1  0
 18 19  1  0
 11 13  1  0
 15 14  1  0
 23 24  2  3
 30 31  1  6
 15 46  1  6
 24 25  1  0
  2  1  1  0
 17 47  1  0
 18 48  1  0
 29 59  1  0
 29 60  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
  4 35  1  0
  5 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 31 61  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

Value	Source
(6AS,11as)-3,6a-dihydroxy-9-methoxy-4,10- di(g,g)-dimethylallyl)pterocarpan	Generator
(6AS,11as)-3,6a-dihydroxy-9-methoxy-4,10- di(γ,γ)-dimethylallyl)pterocarpan	Generator

Chemical Formula

C₂₆H₃₀O₅

Average Mass

422.5210 Da

Monoisotopic Mass

422.20932 Da

IUPAC Name

(1S,10S)-14-methoxy-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10-diol

Traditional Name

(1S,10S)-14-methoxy-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C(C([H])=C1[H])[C@]1([H])OC3=C(C([H])=C([H])C(OC([H])([H])[H])=C3C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1(O[H])C([H])([H])O2)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H30O5/c1-15(2)6-8-17-21(27)12-10-19-23(17)30-14-26(28)20-11-13-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m0/s1

InChI Key

XOWMUIMFYAHWQD-IZZNHLLZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Erythrina zeyheri	JEOL database	Tanaka, H., et al, Phytochemistry 64, 753 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Pterocarpan
Isoflavanol
Isoflavan
Chromane
1-benzopyran
Benzopyran
Coumaran
Benzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Tertiary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	4.42	ALOGPS
logP	5.31	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.63 m³·mol⁻¹	ChemAxon
Polarizability	47.95 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

556959

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

641707

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka, H., et al. (2003). Tanaka, H., et al, Phytochemistry 64, 753 (2003). Phytochem..

Showing NP-Card for eryzerin E (NP0030888)

MOL for NP0030888 (eryzerin E)

3D MOL for NP0030888 (eryzerin E)

3D SDF for NP0030888 (eryzerin E)

3D-SDF for NP0030888 (eryzerin E)

PDB for NP0030888 (eryzerin E)

3D PDB for NP0030888 (eryzerin E)

SMILES for NP0030888 (eryzerin E)

INCHI for NP0030888 (eryzerin E)

Structure for NP0030888 (eryzerin E)

3D Structure for NP0030888 (eryzerin E)