NP-MRD: Showing NP-Card for 7-O-methylluteone (NP0030745)

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Record Information

Version

2.0

Created at

2021-06-19 22:01:28 UTC

Updated at

2021-06-29 23:58:55 UTC

NP-MRD ID

NP0030745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-O-methylluteone

Provided By

JEOL Database JEOL Logo

Description

7-O-methylluteone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 7-O-methylluteone is found in Apis cerana and Erythrina burttii. 7-O-methylluteone was first documented in 2003 (PMID: 12770595). Based on a literature review very few articles have been published on 7-O-methylluteone (PMID: 20460778).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100013D          

 47 49  0  0  0  0            999 V2000
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   -1.8635    4.3928   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5021    2.4518    3.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    1.3992    4.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.2049    3.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.8340    4.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -0.4727    4.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202100013D          

 47 49  0  0  0  0            999 V2000
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 11 34  1  0  0  0  0
 14 36  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 16 37  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C(O[H])=C1[H])C1=C([H])OC2=C([H])C(OC([H])([H])[H])=C(C(O[H])=C2C1=O)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3

> <INCHI_KEY>
AZPLXDBZIQMMMT-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.385

> <EXACT_MASS>
368.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58000131812333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.647768123333334

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.538227410399422

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.127471122404288

> <JCHEM_PKA_STRONGEST_BASIC>
-4.745860439748501

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
102.38889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-O-methylluteone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.8032    5.6681    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    4.3928   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    3.3543    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    3.4166    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    2.3100    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    2.4518    3.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    1.3992    4.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.2049    3.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.8340    4.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -0.4727    4.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -1.4059    5.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -2.7136    5.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -3.5884    6.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -3.1094    5.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233   -2.1774    4.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -2.6638    3.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.0061    2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -1.0933    1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    1.1330    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    1.0565    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -0.0862   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    2.1609   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    2.0797   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    2.4264   -2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    3.4851   -3.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385    4.5849   -3.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    3.6485   -4.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559    5.6672    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    6.3892   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    5.9918    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    4.3126    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    1.6769    5.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.5442    4.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -1.1103    6.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -4.4567    6.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -4.1314    5.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -2.2809    2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.7747    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    1.0618   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    2.6920   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    1.6933   -2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    4.6475   -4.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    4.4496   -2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    5.5460   -3.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    2.8351   -4.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    4.5874   -4.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    3.6651   -5.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 20 19  2  0
 17 18  2  0
  3 22  2  0
  8  9  1  0
  5  4  2  0
  9 10  2  0
  4  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  2  0
 19 17  1  0
 12 14  1  0
 17  8  1  0
 14 15  2  0
 15  9  1  0
  8  7  2  0
 22 23  1  0
  7  6  1  0
 23 24  1  0
  5 19  1  0
 24 25  2  3
  3  2  1  0
 25 26  1  0
 25 27  1  0
  2  1  1  0
 15 16  1  0
 22 20  1  0
 12 13  1  0
  4 31  1  0
  7 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 21 38  1  0
 10 33  1  0
 11 34  1  0
 14 36  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 16 37  1  0
 13 35  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      -1.803   5.668   0.536  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.863   4.393  -0.089  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.203   3.354   0.514  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.658   3.417   1.802  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.003   2.310   2.344  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.502   2.452   3.611  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.206   1.399   4.142  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.430   0.205   3.570  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.225  -0.834   4.265  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.444  -0.473   4.874  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.202  -1.406   5.588  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.753  -2.714   5.703  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.517  -3.588   6.416  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.566  -3.109   5.101  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.823  -2.177   4.374  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.686  -2.664   3.787  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.810  -0.006   2.235  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.848  -1.093   1.661  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.112   1.133   1.615  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.437   1.056   0.328  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.341  -0.086  -0.427  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.104   2.161  -0.235  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.668   2.080  -1.642  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.641   2.426  -2.689  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.615   3.485  -3.523  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.639   4.585  -3.565  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.508   3.648  -4.515  0.00  0.00           C+0
HETATM   28  H   UNK     0      -2.356   5.667   1.481  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.286   6.389  -0.131  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.767   5.992   0.682  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.733   4.313   2.409  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.566   1.677   5.127  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.824   0.544   4.800  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.137  -1.110   6.055  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.080  -4.457   6.409  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.208  -4.131   5.173  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.642  -2.281   2.885  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.125  -0.775   0.096  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.030   1.062  -1.837  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.571   2.692  -1.720  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.163   1.693  -2.760  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.081   4.648  -4.565  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.458   4.450  -2.858  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.166   5.546  -3.337  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.238   2.835  -4.455  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.041   4.587  -4.332  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.112   3.665  -5.536  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3   22    4    2                                                  
CONECT    4    5    3   31                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    8    6   32                                                  
CONECT    8    9   17    7                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   33                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12   35                                                       
CONECT   14   12   15   36                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   37                                                       
CONECT   17   18   19    8                                                  
CONECT   18   17                                                            
CONECT   19   20   17    5                                                  
CONECT   20   21   19   22                                                  
CONECT   21   20   38                                                       
CONECT   22    3   23   20                                                  
CONECT   23   22   24   39   40                                             
CONECT   24   23   25   41                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   42   43   44                                             
CONECT   27   25   45   46   47                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    7                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   21                                                            
CONECT   39   23                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   26                                                            
CONECT   43   26                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
   -1.8032    5.6681    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    4.3928   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    3.3543    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    3.4166    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    2.3100    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    2.4518    3.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    1.3992    4.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.2049    3.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.8340    4.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -0.4727    4.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -1.4059    5.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -2.7136    5.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -3.5884    6.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -3.1094    5.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233   -2.1774    4.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -2.6638    3.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.0061    2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -1.0933    1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    1.1330    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    1.0565    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -0.0862   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    2.1609   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    2.0797   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    2.4264   -2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    3.4851   -3.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385    4.5849   -3.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    3.6485   -4.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559    5.6672    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    6.3892   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    5.9918    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    4.3126    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    1.6769    5.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.5442    4.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -1.1103    6.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -4.4567    6.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -4.1314    5.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -2.2809    2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.7747    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    1.0618   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    2.6920   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    1.6933   -2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    4.6475   -4.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    4.4496   -2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    5.5460   -3.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    2.8351   -4.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    4.5874   -4.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    3.6651   -5.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 20 19  2  0
 17 18  2  0
  3 22  2  0
  8  9  1  0
  5  4  2  0
  9 10  2  0
  4  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  2  0
 19 17  1  0
 12 14  1  0
 17  8  1  0
 14 15  2  0
 15  9  1  0
  8  7  2  0
 22 23  1  0
  7  6  1  0
 23 24  1  0
  5 19  1  0
 24 25  2  3
  3  2  1  0
 25 26  1  0
 25 27  1  0
  2  1  1  0
 15 16  1  0
 22 20  1  0
 12 13  1  0
  4 31  1  0
  7 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 21 38  1  0
 10 33  1  0
 11 34  1  0
 14 36  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 16 37  1  0
 13 35  1  0
M  END

View in JSmol

Synonyms

Value	Source
3-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one	ChEBI
5,2',4'-Trihydroxy-7-methoxy-6-(3-methylbut-2-enyl)isoflavone	ChEBI

Chemical Formula

C₂₁H₂₀O₆

Average Mass

368.3850 Da

Monoisotopic Mass

368.12599 Da

IUPAC Name

3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

7-O-methylluteone

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C(O[H])=C1[H])C1=C([H])OC2=C([H])C(OC([H])([H])[H])=C(C(O[H])=C2C1=O)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3

InChI Key

AZPLXDBZIQMMMT-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Apis cerana	LOTUS Database	35616633
Erythrina burtii	KNApSAcK Database	22123792
Erythrina burttii	JEOL database	Yenesew, A., et al., Phytochemistry 63, 445 (2003)
Glycyrrhiza glabra	KNApSAcK Database	22123792
Glycyrrhiza inflata	KNApSAcK Database	22123792
Glycyrrhiza uralensis	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound 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
7-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyisoflavone (CHEBI:27430 )
methoxyisoflavone (CHEBI:27430 )
isoflavones (C07290 )
a small molecule (7-O-METHYLLUTEONE )

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	3.73	ALOGPS
logP	4.65	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.13	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.39 m³·mol⁻¹	ChemAxon
Polarizability	39.58 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

7-O-Methylluteone

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

27430

Good Scents ID

Not Available

References

General References

Lee YS, Kim SH, Jung SH, Kim JK, Pan CH, Lim SS: Aldose reductase inhibitory compounds from Glycyrrhiza uralensis. Biol Pharm Bull. 2010;33(5):917-21. doi: 10.1248/bpb.33.917. [PubMed:20460778 ]
Yenesew A, Irungu B, Derese S, Midiwo JO, Heydenreich M, Peter MG: Two prenylated flavonoids from the stem bark of Erythrina burttii. Phytochemistry. 2003 Jun;63(4):445-8. doi: 10.1016/s0031-9422(03)00209-7. [PubMed:12770595 ]
Yenesew, A., et al. (2003). Yenesew, A., et al., Phytochemistry 63, 445 (2003) . Phytochem..

Showing NP-Card for 7-O-methylluteone (NP0030745)

MOL for NP0030745 (7-O-methylluteone)

3D MOL for NP0030745 (7-O-methylluteone)

3D SDF for NP0030745 (7-O-methylluteone)

3D-SDF for NP0030745 (7-O-methylluteone)

PDB for NP0030745 (7-O-methylluteone)

3D PDB for NP0030745 (7-O-methylluteone)

SMILES for NP0030745 (7-O-methylluteone)

INCHI for NP0030745 (7-O-methylluteone)

Structure for NP0030745 (7-O-methylluteone)

3D Structure for NP0030745 (7-O-methylluteone)