NP-MRD: Showing NP-Card for millewanin A (NP0027414)

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Record Information

Version

2.0

Created at

2021-06-19 19:34:48 UTC

Updated at

2021-06-29 23:53:31 UTC

NP-MRD ID

NP0027414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

millewanin A

Provided By

JEOL Database JEOL Logo

Description

millewanin A is found in Millettia pachycarpa and Millettia taiwaniana. millewanin A was first documented in 2004 (Ito, C., et al.). Based on a literature review very few articles have been published on 5,7-dihydroxy-3-[4-hydroxy-3-methoxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121343D          

 60 62  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192121343D          

 60 62  0  0  0  0            999 V2000
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   -2.1482   -4.9924   -2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372   -3.2044   -3.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6945   -1.4448   -6.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2507    1.2438   -4.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    1.2738    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.1288   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.2130   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3260   -3.3012   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -3.8609   -3.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 12  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
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  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  2  3  0  0  0
 17 24  2  0  0  0  0
  9 10  1  0  0  0  0
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 13 27  1  0  0  0  0
  3  2  1  0  0  0  0
 21 22  2  0  0  0  0
  2  1  1  0  0  0  0
 27  3  2  0  0  0  0
  4  5  1  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
  3  4  1  0  0  0  0
 28 29  1  0  0  0  0
 19 21  1  0  0  0  0
 29 30  2  3  0  0  0
  4  6  2  0  0  0  0
 30 31  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 50  1  0  0  0  0
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  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
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 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)C(=C([H])O2)C1=C([H])C(=C(O[H])C(OC([H])([H])[H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O6/c1-14(2)6-8-16-10-19(18(9-7-15(3)4)26(31-5)24(16)29)20-13-32-22-12-17(27)11-21(28)23(22)25(20)30/h6-7,10-13,27-29H,8-9H2,1-5H3

> <INCHI_KEY>
DZMHNWASEFIGIS-UHFFFAOYSA-N

> <FORMULA>
C26H28O6

> <MOLECULAR_WEIGHT>
436.504

> <EXACT_MASS>
436.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.55357719270812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-3-[4-hydroxy-3-methoxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
6.376335122666666

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.112225502488789

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.545915589438517

> <JCHEM_PKA_STRONGEST_BASIC>
-4.772807798865845

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
126.63169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-[4-hydroxy-3-methoxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 21 22  2  0
  2  1  1  0
 27  3  2  0
  4  5  1  0
 22 24  1  0
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  3  4  1  0
 28 29  1  0
 19 21  1  0
 29 30  2  3
  4  6  2  0
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 31 56  1  0
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 32 58  1  0
 32 59  1  0
 32 60  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.711  -1.370  -4.962  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.497  -0.727  -4.553  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.422  -0.715  -3.178  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.968   0.390  -2.508  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.505   1.418  -3.237  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.955   0.468  -1.119  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.538   1.643  -0.372  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.492   2.669  -0.026  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.999   2.988   1.188  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.039   4.071   1.329  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.391   2.337   2.485  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.333  -0.571  -0.410  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.732  -1.663  -1.069  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.064  -2.672  -0.231  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.121  -2.408   0.338  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.850  -3.254   1.138  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.337  -4.505   1.378  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.100  -5.361   2.172  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.631  -6.643   2.444  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.407  -7.448   3.224  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.412  -7.085   1.936  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.345  -6.225   1.143  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.533  -6.714   0.670  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.115  -4.933   0.862  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.661  -4.006   0.022  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.746  -4.354  -0.436  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.764  -1.743  -2.480  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.075  -2.867  -3.232  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.421  -2.689  -3.286  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.382  -3.581  -2.973  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.148  -4.992  -2.510  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.837  -3.204  -3.081  0.00  0.00           C+0
HETATM   33  H   UNK     0       3.585  -0.776  -4.676  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.695  -1.445  -6.054  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.792  -2.383  -4.553  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.251   1.244  -4.163  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.068   1.274   0.512  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.317   2.129  -0.972  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.122   3.213  -0.896  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.331   4.867   1.983  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.300   4.526   0.368  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.957   3.662   1.763  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.090   1.508   2.363  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.860   3.073   3.147  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.504   1.938   2.987  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.303  -0.516   0.678  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.651  -1.471   0.216  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.053  -5.033   2.576  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.958  -8.303   3.336  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.039  -8.083   2.142  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.965  -6.005   0.140  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.377  -3.822  -2.797  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.431  -2.913  -4.267  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.731  -1.702  -3.634  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.093  -5.265  -2.450  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.625  -5.696  -3.200  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.584  -5.139  -1.516  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.977  -2.173  -3.421  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.326  -3.301  -2.106  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.347  -3.861  -3.793  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3    2   27    4                                                  
CONECT    4    5    3    6                                                  
CONECT    5    4   36                                                       
CONECT    6   12    7    4                                                  
CONECT    7    6    8   37   38                                             
CONECT    8    7    9   39                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   40   41   42                                             
CONECT   11    9   43   44   45                                             
CONECT   12    6   13   46                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   25   15                                                  
CONECT   15   14   16   47                                                  
CONECT   16   17   15                                                       
CONECT   17   16   24   18                                                  
CONECT   18   19   17   48                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   49                                                       
CONECT   21   22   19   50                                                  
CONECT   22   23   21   24                                                  
CONECT   23   22   51                                                       
CONECT   24   25   17   22                                                  
CONECT   25   24   26   14                                                  
CONECT   26   25                                                            
CONECT   27   13    3   28                                                  
CONECT   28   27   29   52   53                                             
CONECT   29   28   30   54                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   55   56   57                                             
CONECT   32   30   58   59   60                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   15                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   23                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   31                                                            
CONECT   56   31                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   32                                                            
CONECT   60   32                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
    2.7107   -1.3698   -4.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -0.7274   -4.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.7148   -3.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    0.3903   -2.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    1.4181   -3.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    0.4682   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    1.6428   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    2.6687   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    2.9882    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    4.0713    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    2.3375    2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.5706   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.6629   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -2.6722   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -2.4080    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3373   -4.5045    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996   -5.3605    2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -6.6426    2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -7.4480    3.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -7.0846    1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   -6.2247    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -6.7136    0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -4.9327    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -4.0060    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -4.3543   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -1.7426   -2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -2.8666   -3.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -2.6886   -3.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -3.5810   -2.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -4.9924   -2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372   -3.2044   -3.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -0.7758   -4.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -1.4448   -6.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -2.3829   -4.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.2438   -4.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    1.2738    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.1288   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.2130   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312    4.8673    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    4.5262    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    3.6621    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    1.5078    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    3.0726    3.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    1.9375    2.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.5161    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -1.4706    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -5.0333    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584   -8.3035    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -8.0827    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -6.0045    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -3.8218   -2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313   -2.9132   -4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -1.7020   -3.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -5.2652   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -5.6962   -3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -5.1395   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -2.1728   -3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -3.3012   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -3.8609   -3.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 12  1  0
 12 13  2  0
 14 13  1  0
 18 19  2  0
 19 20  1  0
 17 16  1  0
 22 23  1  0
 24 25  1  0
 25 26  2  0
 25 14  1  0
  6  7  1  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  8  9  2  3
 17 24  2  0
  9 10  1  0
  9 11  1  0
 13 27  1  0
  3  2  1  0
 21 22  2  0
  2  1  1  0
 27  3  2  0
  4  5  1  0
 22 24  1  0
 27 28  1  0
  3  4  1  0
 28 29  1  0
 19 21  1  0
 29 30  2  3
  4  6  2  0
 30 31  1  0
 17 18  1  0
 30 32  1  0
 21 50  1  0
 18 48  1  0
 15 47  1  0
 12 46  1  0
 20 49  1  0
 23 51  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₆

Average Mass

436.5040 Da

Monoisotopic Mass

436.18859 Da

IUPAC Name

5,7-dihydroxy-3-[4-hydroxy-3-methoxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-3-[4-hydroxy-3-methoxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)C(=C([H])O2)C1=C([H])C(=C(O[H])C(OC([H])([H])[H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H28O6/c1-14(2)6-8-16-10-19(18(9-7-15(3)4)26(31-5)24(16)29)20-13-32-22-12-17(27)11-21(28)23(22)25(20)30/h6-7,10-13,27-29H,8-9H2,1-5H3

InChI Key

DZMHNWASEFIGIS-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, 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	LOTUS Database	35616633
Millettia taiwaniana	JEOL database	Ito, C., et al, J. Nat. Prod. 67, 1125 (2004)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 2'-prenylated isoflavones. These are isoflavones featuring a C5-isoprenoid unit at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

2'-prenylated isoflavones

Alternative Parents

Substituents

2'-prenylated isoflavone
3p-methoxyisoflavone
Hydroxyisoflavonoid
Chromone
1-benzopyran
Methoxyphenol
Benzopyran
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen 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	4.99	ALOGPS
logP	6.38	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.55	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.63 m³·mol⁻¹	ChemAxon
Polarizability	47.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00019248

Chemspider ID

9329926

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11154818

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ito, C., et al. (2004). Ito, C., et al, J. Nat. Prod. 67, 1125 (2004). J. Nat. Prod..

Showing NP-Card for millewanin A (NP0027414)

MOL for NP0027414 (millewanin A)

3D MOL for NP0027414 (millewanin A)

3D SDF for NP0027414 (millewanin A)

3D-SDF for NP0027414 (millewanin A)

PDB for NP0027414 (millewanin A)

3D PDB for NP0027414 (millewanin A)

SMILES for NP0027414 (millewanin A)

INCHI for NP0027414 (millewanin A)

Structure for NP0027414 (millewanin A)

3D Structure for NP0027414 (millewanin A)