NP-MRD: Showing NP-Card for 7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone (NP0011422)

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Record Information

Version

2.0

Created at

2021-01-05 21:07:14 UTC

Updated at

2021-07-15 17:08:53 UTC

NP-MRD ID

NP0011422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone

Provided By

NPAtlas

Description

7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone is found in Streptomyces. 7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone was first documented in 2013 (PMID: 23323861). Based on a literature review very few articles have been published on 7,3'-di-(gamma,gamma-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116563D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242116563D          

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   -6.5180   -0.0672    3.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
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 22 23  2  0  0  0  0
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  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 26  3  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
  4 36  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>
NP0011422

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
MYPMSJPGCCHFII-UHFFFAOYSA-N

> <FORMULA>
C26H28O6

> <MOLECULAR_WEIGHT>
436.504

> <EXACT_MASS>
436.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.229217739634954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-{4-methoxy-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-7-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
5.563298159333334

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.215289922758473

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.355269511911511

> <JCHEM_PKA_STRONGEST_BASIC>
-4.386139043290199

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
126.5781

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-{4-methoxy-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-7-[(3-methylbut-2-en-1-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 22 23  2  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
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 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 26  3  1  0
 24  7  1  0
 23 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 13 39  1  0
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 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

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.818   2.586  -1.909  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.036   1.646  -1.218  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.668   1.474  -1.379  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.913   2.206  -2.239  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.537   1.972  -2.350  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.889   1.018  -1.619  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.444   0.756  -1.821  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.249   1.343  -2.849  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.604   1.135  -3.100  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.170   1.698  -4.049  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.284   0.285  -2.258  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.621   0.023  -2.435  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.369   0.570  -3.434  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.230  -0.856  -1.527  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.536  -1.431  -0.506  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.262  -2.278   0.333  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.581  -2.602   0.260  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.659  -1.647   0.447  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.783  -0.400   0.721  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.707   0.558   0.974  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.182   0.195   0.796  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.206  -1.150  -0.358  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.531  -0.288  -1.224  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.245  -0.046  -1.045  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.644   0.274  -0.745  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.023   0.475  -0.604  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.798  -0.219   0.222  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.873  -1.188   1.136  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.103  -1.088   2.390  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.697  -1.075   3.557  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.824  -0.976   4.776  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.155  -1.130   3.809  0.00  0.00           C+0
HETATM   33  H   UNK     0      -6.202   3.460  -2.156  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.725   2.882  -1.324  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.148   2.115  -2.874  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.382   2.974  -2.842  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.001   2.592  -3.041  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.274   2.009  -3.516  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.145   1.186  -4.129  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.288  -1.041  -1.690  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.737  -3.493   0.981  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.758  -3.117  -0.740  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.681  -2.160   0.308  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.072   1.381   1.674  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.778   0.165   1.383  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.562   1.144   0.016  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.479   0.345  -0.269  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.899  -0.537   1.230  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.197   1.153   1.303  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.644  -1.604   0.460  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.145  -0.493  -0.140  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.971  -1.327   1.409  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.611  -2.228   0.738  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.033  -1.024   2.327  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.817  -1.335   4.526  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.236  -1.651   5.564  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.840   0.035   5.202  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.385  -1.500   4.851  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.749  -1.702   3.112  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.518  -0.067   3.832  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   39                                                       
CONECT   14   12   15   40                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   41   42                                             
CONECT   18   17   19   43                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   44   45   46                                             
CONECT   21   19   47   48   49                                             
CONECT   22   15   23   50                                                  
CONECT   23   22   24   11                                                  
CONECT   24   23    7                                                       
CONECT   25    6   26   51                                                  
CONECT   26   25   27    3                                                  
CONECT   27   26   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    4                                                            
CONECT   37    5                                                            
CONECT   38    8                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   25                                                            
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
   -6.8180    2.5859   -1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    1.6458   -1.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675    1.4736   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    2.2062   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    1.9716   -2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.0183   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    0.7555   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    1.3428   -2.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    1.1351   -3.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    1.6978   -4.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    0.2847   -2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    0.0230   -2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    0.5700   -3.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.8555   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.4307   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -2.2784    0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5810   -2.6017    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -1.6469    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831   -0.4002    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066    0.5584    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817    0.1945    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.1498   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -0.2884   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -0.0462   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    0.2744   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231    0.4753   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -0.2191    0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732   -1.1881    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -1.0882    2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968   -1.0745    3.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -0.9763    4.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   -1.1299    3.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022    3.4601   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7249    2.8825   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1481    2.1145   -2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818    2.9738   -2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    2.5916   -3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    2.0088   -3.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    1.1856   -4.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877   -1.0409   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -3.4928    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -3.1168   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811   -2.1597    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    1.3806    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    0.1651    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619    1.1439    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    0.3448   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989   -0.5365    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1973    1.1530    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -1.6041    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -0.4930   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707   -1.3269    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109   -2.2276    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.0241    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   -1.3355    4.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -1.6509    5.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.0345    5.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3853   -1.4995    4.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7493   -1.7023    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5180   -0.0672    3.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 26  3  1  0
 24  7  1  0
 23 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
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 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 25 51  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 View NMR Assignments

Synonyms

Value	Source
7,3'-Di-(g,g-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone	Generator
7,3'-Di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone	Generator

Chemical Formula

C₂₆H₂₈O₆

Average Mass

436.5040 Da

Monoisotopic Mass

436.18859 Da

IUPAC Name

5-hydroxy-2-{4-methoxy-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-7-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one

Traditional Name

5-hydroxy-2-{4-methoxy-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-7-[(3-methylbut-2-en-1-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(OCC=C(C)C)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OCC=C(C)C)C=C2O1

InChI Identifier

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

InChI Key

MYPMSJPGCCHFII-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces	NPAtlas	23323861

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	4.17	ALOGPS
logP	5.56	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-4.4	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	8	ChemAxon
Refractivity	126.58 m³·mol⁻¹	ChemAxon
Polarizability	49.23 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

NPAtlas ID

NPA009204

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72193079

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ding WJ, Zhang SQ, Wang JH, Lin YX, Liang QX, Zhao WJ, Li CY: A new di-O-prenylated flavone from an actinomycete Streptomyces sp. MA-12. J Asian Nat Prod Res. 2013;15(2):209-14. doi: 10.1080/10286020.2012.751979. Epub 2013 Jan 17. [PubMed:23323861 ]

Showing NP-Card for 7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone (NP0011422)

MOL for NP0011422 (7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone)

3D MOL for NP0011422 (7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone)

3D SDF for NP0011422 (7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone)

3D-SDF for NP0011422 (7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone)

PDB for NP0011422 (7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone)

3D PDB for NP0011422 (7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone)

SMILES for NP0011422 (7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone)

INCHI for NP0011422 (7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone)

Structure for NP0011422 (7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone)

3D Structure for NP0011422 (7,3'-di-(γ,γ-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone)