NP-MRD: Showing NP-Card for millewanin G (NP0031777)

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Record Information

Version

2.0

Created at

2021-06-19 22:45:50 UTC

Updated at

2021-06-30 00:00:34 UTC

NP-MRD ID

NP0031777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

millewanin G

Provided By

JEOL Database JEOL Logo

Description

ZINC14727607 belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. millewanin G is found in Millettia pachycarpa. millewanin G was first documented in 2006 (Ito, C., et al.). Based on a literature review very few articles have been published on ZINC14727607.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100453D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100453D          

 58 60  0  0  0  0            999 V2000
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    1.6871    0.6137    3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581   -1.6498    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -2.4262    3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -1.1720    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    0.7391   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    0.9155   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    0.1717   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  2  0  0  0  0
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 22 23  1  0  0  0  0
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 23 25  2  0  0  0  0
 30 28  1  0  0  0  0
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  7  6  1  0  0  0  0
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  4  2  1  0  0  0  0
 16 30  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
 31  7  2  0  0  0  0
  2  1  2  3  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
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  7  8  1  0  0  0  0
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 25 26  1  0  0  0  0
 20 21  1  0  0  0  0
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  9 42  1  0  0  0  0
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 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 26 56  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C1=C([H])OC2=C(C1=O)C(O[H])=C(C(O[H])=C2C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)23(30)21-24(31)17(11-32-25(15)21)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3/t19-/m1/s1

> <INCHI_KEY>
FSQKKJIBNQATIX-LJQANCHMSA-N

> <FORMULA>
C25H26O7

> <MOLECULAR_WEIGHT>
438.476

> <EXACT_MASS>
438.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.4993348720803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
5.05756367

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.058267257406523

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.545502526559504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0536377346176735

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
122.59239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-8-(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 31  7  2  0
  2  1  2  3
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 12 13  2  3
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 19 20  1  0
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 20 21  1  0
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 27 57  1  0
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 24 55  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      -5.668   0.689  -4.671  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.472   0.203  -4.293  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.557  -0.454  -5.293  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.943   0.254  -2.871  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.042   0.384  -1.951  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.989   1.437  -2.649  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.204   1.298  -1.357  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.773   1.624  -0.113  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.093   1.988  -0.031  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.036   1.574   1.083  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.678   1.935   2.407  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.286   0.736   3.087  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.928   0.154   4.249  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.679  -1.046   4.764  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.795   0.597   5.133  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.704   1.129   1.026  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.002   1.073   2.206  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.285   0.600   2.182  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.970   0.188   1.105  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.360  -0.292   1.228  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.710  -1.242   2.207  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.027  -1.694   2.331  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.994  -1.202   1.469  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.279  -1.644   1.587  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.664  -0.273   0.488  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.665   0.161  -0.338  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.357   0.188   0.362  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.263   0.275  -0.200  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.792  -0.034  -1.266  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.132   0.755  -0.190  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.880   0.836  -1.375  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.358   0.458  -2.588  0.00  0.00           O+0
HETATM   33  H   UNK     0      -6.007   0.630  -5.701  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.335   1.182  -3.969  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.352  -1.488  -4.997  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.606   0.085  -5.359  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.994  -0.477  -6.297  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.449  -0.696  -2.633  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.644  -0.354  -2.161  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.299   1.549  -3.493  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.551   2.381  -2.610  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.584   1.517  -0.742  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.466   2.682   2.252  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.948   2.451   3.037  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.135   0.320   2.541  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.002  -1.901   4.866  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.114  -0.829   5.745  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.494  -1.346   4.098  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.172   0.840   6.132  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.059  -0.208   5.229  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.268   1.478   4.762  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.687   0.614   3.188  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.958  -1.650   2.880  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.293  -2.426   3.087  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.766  -1.172   0.882  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.269   0.739  -1.013  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.106   0.916  -0.405  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.574   0.172  -2.449  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   35   36   37                                             
CONECT    4    6    2    5   38                                             
CONECT    5    4   39                                                       
CONECT    6    7    4   40   41                                             
CONECT    7    6   31    8                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8   42                                                       
CONECT   10    8   16   11                                                  
CONECT   11   10   12   43   44                                             
CONECT   12   11   13   45                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   46   47   48                                             
CONECT   15   13   49   50   51                                             
CONECT   16   10   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   19   17   52                                                  
CONECT   19   28   18   20                                                  
CONECT   20   27   19   21                                                  
CONECT   21   22   20   53                                                  
CONECT   22   21   23   54                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23   55                                                       
CONECT   25   23   27   26                                                  
CONECT   26   25   56                                                       
CONECT   27   25   20   57                                                  
CONECT   28   30   19   29                                                  
CONECT   29   28                                                            
CONECT   30   28   16   31                                                  
CONECT   31    7   30   32                                                  
CONECT   32   31   58                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   18                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   32                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

RDKit          3D

58 60  0  0  0  0  0  0  0  0999 V2000
   -5.6683    0.6887   -4.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    0.2029   -4.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -0.4535   -5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    0.2538   -2.8706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0417    0.3844   -1.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    1.4374   -2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035    1.2984   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    1.6240   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    1.9881   -0.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    1.5740    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    1.9346    2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    0.7356    3.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    0.1543    4.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785   -1.0465    4.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.5968    5.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    1.1295    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    1.0729    2.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.6001    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697    0.1879    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -0.2917    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -1.2417    2.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -1.6937    2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936   -1.2019    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795   -1.6441    1.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -0.2726    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654    0.1614   -0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572    0.1881    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    0.2752   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -0.0337   -1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    0.7545   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802    0.8364   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    0.4581   -2.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0073    0.6295   -5.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3348    1.1819   -3.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -1.4875   -4.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    0.0846   -5.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -0.4772   -6.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -0.6964   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6437   -0.3540   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    1.5492   -3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    2.3809   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    1.5174   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    2.6818    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    2.4515    3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    0.3197    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -1.9012    4.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -0.8288    5.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -1.3463    4.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    0.8404    6.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -0.2081    5.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680    1.4775    4.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    0.6137    3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581   -1.6498    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -2.4262    3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -1.1720    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    0.7391   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    0.9155   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    0.1717   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  2  0
 21 22  2  0
 10 16  1  0
 22 23  1  0
 16 17  1  0
 23 25  2  0
 30 28  1  0
 25 27  1  0
 27 20  2  0
 28 19  1  0
  7  6  1  0
 19 18  2  0
  6  4  1  0
 18 17  1  0
  4  2  1  0
 16 30  2  0
  2  3  1  0
 28 29  2  0
  4  5  1  0
 31  7  2  0
  2  1  2  3
  8  9  1  0
 10 11  1  0
 30 31  1  0
 11 12  1  0
 31 32  1  0
 12 13  2  3
  7  8  1  0
 13 14  1  0
 19 20  1  0
 13 15  1  0
 25 26  1  0
 20 21  1  0
 23 24  1  0
 18 52  1  0
  9 42  1  0
 32 58  1  0
 21 53  1  0
 22 54  1  0
 27 57  1  0
  6 40  1  0
  6 41  1  0
  4 38  1  1
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 39  1  0
  1 33  1  0
  1 34  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 26 56  1  0
 24 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₇

Average Mass

438.4760 Da

Monoisotopic Mass

438.16785 Da

IUPAC Name

3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-8-(3-methylbut-2-en-1-yl)chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C1=C([H])OC2=C(C1=O)C(O[H])=C(C(O[H])=C2C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)23(30)21-24(31)17(11-32-25(15)21)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3/t19-/m1/s1

InChI Key

FSQKKJIBNQATIX-LJQANCHMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Millettia pachycarpa	JEOL database	Ito, C., et al, J. Nat. Prod. 69, 138 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.64	ALOGPS
logP	5.06	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.55	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.59 m³·mol⁻¹	ChemAxon
Polarizability	47.5 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124355911

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ito, C., et al. (2006). Ito, C., et al, J. Nat. Prod. 69, 138 (2006) . J. Nat. Prod..

Showing NP-Card for millewanin G (NP0031777)

MOL for NP0031777 (millewanin G)

3D MOL for NP0031777 (millewanin G)

3D SDF for NP0031777 (millewanin G)

3D-SDF for NP0031777 (millewanin G)

PDB for NP0031777 (millewanin G)

3D PDB for NP0031777 (millewanin G)

SMILES for NP0031777 (millewanin G)

INCHI for NP0031777 (millewanin G)

Structure for NP0031777 (millewanin G)

3D Structure for NP0031777 (millewanin G)