NP-MRD: Showing NP-Card for erypoegin G (NP0030760)

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Record Information

Version

2.0

Created at

2021-06-19 22:02:08 UTC

Updated at

2021-06-29 23:58:56 UTC

NP-MRD ID

NP0030760

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erypoegin G

Provided By

JEOL Database JEOL Logo

Description

erypoegin G is found in Erythrina poeppigiana. erypoegin G was first documented in 2003 (Tanaka, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100023D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100023D          

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  9  3  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
  8 10  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
  7 27  1  0  0  0  0
 27 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
  8  7  1  0  0  0  0
  3  2  1  0  0  0  0
 15 26  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
 22 24  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  5  6  1  0  0  0  0
 19 20  1  0  0  0  0
  4 32  1  0  0  0  0
  9 34  1  0  0  0  0
 12 37  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  6 33  1  0  0  0  0
 17 39  1  0  0  0  0
 14 38  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(OC([H])([H])[C@]([H])(C2=O)C2=C(OC([H])([H])[H])C([H])=C3OC(C([H])=C([H])C3=C2[H])(C([H])([H])[H])C([H])([H])[H])=C([H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O6/c1-22(2)6-5-12-7-14(18(26-4)10-17(12)28-22)15-11-27-19-9-13(25-3)8-16(23)20(19)21(15)24/h5-10,15,23H,11H2,1-4H3/t15-/m0/s1

> <INCHI_KEY>
QXPUHSMJCUBFPG-HNNXBMFYSA-N

> <FORMULA>
C22H22O6

> <MOLECULAR_WEIGHT>
382.412

> <EXACT_MASS>
382.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64496644747142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-5-hydroxy-7-methoxy-3-(7-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.9200696280000003

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.476054062269768

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.671082981911356

> <JCHEM_PKA_STRONGEST_BASIC>
-4.28115788231363

> <JCHEM_POLAR_SURFACE_AREA>
74.22

> <JCHEM_REFRACTIVITY>
105.03450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-5-hydroxy-7-methoxy-3-(7-methoxy-2,2-dimethylchromen-6-yl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.4100   -4.3274   -5.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -4.3530   -4.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -3.6904   -3.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -2.9793   -4.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -2.3561   -3.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.6942   -4.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -2.4276   -2.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -3.1182   -1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -3.7600   -2.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -3.2398   -0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -2.1767    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -2.0607   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -1.0095    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    0.3582    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    1.3288    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    0.9368    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -0.4119    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.3876    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.7268    1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -3.1587    3.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    1.8061    2.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    3.2080    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275    3.5674    2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    3.9576    3.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    3.6103    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445    2.7357    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -1.8180   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -1.2096   -2.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -4.9035   -6.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -3.3048   -6.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -4.8033   -6.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -2.8973   -5.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -1.3348   -4.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -4.3127   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -2.4014    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -1.2423    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -3.0333   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    0.6741   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.6644    3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -4.2486    3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -2.9085    2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -2.7475    4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    4.6367    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8600    3.2964    3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147    3.0074    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118    5.0445    3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    3.6812    4.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    3.6921    4.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    4.6667    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    3.0456   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  2  0
 27 28  2  0
  3  4  2  0
 12 13  1  0
  8  9  2  0
 13 18  2  0
  9  3  1  0
 18 17  1  0
 17 16  2  0
  8 10  1  0
 15 14  2  0
 14 13  1  0
 15 16  1  0
  7 27  1  0
 27 12  1  0
 12 11  1  0
 11 10  1  0
  8  7  1  0
  3  2  1  0
 15 26  1  0
 16 21  1  0
 21 22  1  0
 22 25  1  0
 25 26  2  0
 22 23  1  0
  2  1  1  0
 22 24  1  0
  4  5  1  0
 18 19  1  0
  5  6  1  0
 19 20  1  0
  4 32  1  0
  9 34  1  0
 12 37  1  0
 11 35  1  0
 11 36  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 33  1  0
 17 39  1  0
 14 38  1  0
 25 49  1  0
 26 50  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 20 40  1  0
 20 41  1  0
 20 42  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       3.410  -4.327  -5.853  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.292  -4.353  -4.435  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.226  -3.690  -3.891  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.256  -2.979  -4.599  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.212  -2.356  -3.913  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.711  -1.694  -4.679  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.133  -2.428  -2.518  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.115  -3.118  -1.810  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.146  -3.760  -2.496  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.123  -3.240  -0.446  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.423  -2.177   0.211  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.018  -2.061  -0.276  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.763  -1.010   0.539  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.676   0.358   0.211  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.333   1.329   0.975  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.072   0.937   2.087  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.152  -0.412   2.441  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.501  -1.388   1.679  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.501  -2.727   1.974  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.310  -3.159   3.062  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.738   1.806   2.904  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.762   3.208   2.562  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.228   3.567   2.291  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.267   3.958   3.805  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.920   3.610   1.372  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.244   2.736   0.622  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.988  -1.818  -1.774  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.851  -1.210  -2.406  0.00  0.00           O+0
HETATM   29  H   UNK     0       4.300  -4.904  -6.124  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.551  -3.305  -6.218  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.547  -4.803  -6.329  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.276  -2.897  -5.680  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.404  -1.335  -4.079  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.901  -4.313  -1.942  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.447  -2.401   1.284  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.985  -1.242   0.073  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.520  -3.033  -0.181  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.099   0.674  -0.657  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.727  -0.664   3.325  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.233  -4.249   3.122  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.363  -2.909   2.897  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.946  -2.748   4.009  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.358   4.637   2.092  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.860   3.296   3.145  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.615   3.007   1.432  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.312   5.045   3.675  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.233   3.681   4.041  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.865   3.692   4.685  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.878   4.667   1.120  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.654   3.046  -0.233  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3    4    9    2                                                  
CONECT    4    3    5   32                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   33                                                       
CONECT    7    5   27    8                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8    3   34                                                  
CONECT   10    8   11                                                       
CONECT   11   12   10   35   36                                             
CONECT   12   13   27   11   37                                             
CONECT   13   12   18   14                                                  
CONECT   14   15   13   38                                                  
CONECT   15   14   16   26                                                  
CONECT   16   17   15   21                                                  
CONECT   17   18   16   39                                                  
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   40   41   42                                             
CONECT   21   16   22                                                       
CONECT   22   21   25   23   24                                             
CONECT   23   22   43   44   45                                             
CONECT   24   22   46   47   48                                             
CONECT   25   22   26   49                                                  
CONECT   26   15   25   50                                                  
CONECT   27   28    7   12                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   17                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   23                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

RDKit          3D

50 53  0  0  0  0  0  0  0  0999 V2000
    3.4100   -4.3274   -5.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -4.3530   -4.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -3.6904   -3.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -2.9793   -4.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -2.3561   -3.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.6942   -4.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -2.4276   -2.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -3.1182   -1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -3.7600   -2.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -3.2398   -0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -2.1767    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -2.0607   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -1.0095    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    0.3582    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    1.3288    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    0.9368    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -0.4119    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.3876    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.7268    1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -3.1587    3.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    1.8061    2.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    3.2080    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275    3.5674    2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    3.9576    3.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    3.6103    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445    2.7357    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -1.8180   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -1.2096   -2.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -4.9035   -6.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -3.3048   -6.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -4.8033   -6.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -2.8973   -5.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -1.3348   -4.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -4.3127   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -2.4014    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -1.2423    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -3.0333   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    0.6741   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.6644    3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -4.2486    3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -2.9085    2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -2.7475    4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    4.6367    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8600    3.2964    3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147    3.0074    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118    5.0445    3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    3.6812    4.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    3.6921    4.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    4.6667    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    3.0456   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  2  0
 27 28  2  0
  3  4  2  0
 12 13  1  0
  8  9  2  0
 13 18  2  0
  9  3  1  0
 18 17  1  0
 17 16  2  0
  8 10  1  0
 15 14  2  0
 14 13  1  0
 15 16  1  0
  7 27  1  0
 27 12  1  0
 12 11  1  0
 11 10  1  0
  8  7  1  0
  3  2  1  0
 15 26  1  0
 16 21  1  0
 21 22  1  0
 22 25  1  0
 25 26  2  0
 22 23  1  0
  2  1  1  0
 22 24  1  0
  4  5  1  0
 18 19  1  0
  5  6  1  0
 19 20  1  0
  4 32  1  0
  9 34  1  0
 12 37  1  0
 11 35  1  0
 11 36  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 33  1  0
 17 39  1  0
 14 38  1  0
 25 49  1  0
 26 50  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₆

Average Mass

382.4120 Da

Monoisotopic Mass

382.14164 Da

IUPAC Name

(3R)-5-hydroxy-7-methoxy-3-(7-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(3R)-5-hydroxy-7-methoxy-3-(7-methoxy-2,2-dimethylchromen-6-yl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(OC([H])([H])[C@]([H])(C2=O)C2=C(OC([H])([H])[H])C([H])=C3OC(C([H])=C([H])C3=C2[H])(C([H])([H])[H])C([H])([H])[H])=C([H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C22H22O6/c1-22(2)6-5-12-7-14(18(26-4)10-17(12)28-22)15-11-27-19-9-13(25-3)8-16(23)20(19)21(15)24/h5-10,15,23H,11H2,1-4H3/t15-/m0/s1

InChI Key

QXPUHSMJCUBFPG-HNNXBMFYSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Erythrina poeppigiana	JEOL database	Tanaka, H., et al., Phytochemistry 63, 597 (2003)

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	3.87	ALOGPS
logP	3.92	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.03 m³·mol⁻¹	ChemAxon
Polarizability	41.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Tanaka, H., et al. (2003). Tanaka, H., et al., Phytochemistry 63, 597 (2003) . Phytochem..

Showing NP-Card for erypoegin G (NP0030760)

MOL for NP0030760 (erypoegin G)

3D MOL for NP0030760 (erypoegin G)

3D SDF for NP0030760 (erypoegin G)

3D-SDF for NP0030760 (erypoegin G)

PDB for NP0030760 (erypoegin G)

3D PDB for NP0030760 (erypoegin G)

SMILES for NP0030760 (erypoegin G)

INCHI for NP0030760 (erypoegin G)

Structure for NP0030760 (erypoegin G)

3D Structure for NP0030760 (erypoegin G)