NP-MRD: Showing NP-Card for 2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde (NP0007961)

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Record Information

Version

2.0

Created at

2020-12-09 05:34:42 UTC

Updated at

2021-07-15 16:59:02 UTC

NP-MRD ID

NP0007961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde

Provided By

NPAtlas

Description

2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde is found in Eurotium and Talipariti tiliaceum. Based on a literature review very few articles have been published on 2-Pentyl-5-hydroxy-6-prenylbenzofuran-4-carbaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106053D          

 46 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106053D          

 46 47  0  0  0  0            999 V2000
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 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C2OC(=C([H])C2=C1C([H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h8,10-12,21H,4-7,9H2,1-3H3

> <INCHI_KEY>
RYJGNNLHJOBOTP-UHFFFAOYSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.398

> <EXACT_MASS>
300.172544633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.09337422789277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-(3-methylbut-2-en-1-yl)-2-pentyl-1-benzofuran-4-carbaldehyde

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.975662952

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.893761062368668

> <JCHEM_PKA_STRONGEST_BASIC>
-2.88739014087873

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
91.18350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-(3-methylbut-2-en-1-yl)-2-pentyl-1-benzofuran-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    7.1603    0.0132   -1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    0.2052   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    0.7592   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    0.9335    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.3587    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -0.1161    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -0.1779    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    0.1079    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.1991    2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -0.0339    3.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -0.3277    4.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    0.5114    2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.6236    2.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    0.7339    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    1.0718    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -0.0702    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -0.4186   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    0.3739   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -1.5536   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.6433   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    0.3315    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    0.1895   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302   -0.6181   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7136   -0.5525   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6128    1.0121   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -0.8201   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538    0.9022   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203    0.1032    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0241    1.7593   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    1.3807    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    1.6042   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -1.1171    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467   -0.8354   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.4043    2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.0217    4.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    0.4821    3.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    1.6467   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    1.7936    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -0.6349    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508    1.4194   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009    0.3274   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -0.0136   -3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1580   -1.1795   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630   -2.2685   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647   -2.0408   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    0.8147   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22  6  1  0
 21  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  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       7.160   0.013  -1.951  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.683   0.205  -1.583  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.534   0.759  -0.197  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.081   0.934   0.119  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.327  -0.359   0.061  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.878  -0.116   0.400  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.325  -0.178   1.664  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.029   0.108   1.553  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.088   0.199   2.441  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.876  -0.034   3.859  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.282  -0.328   4.316  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.358   0.511   2.014  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.469   0.624   2.823  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.549   0.734   0.661  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.898   1.072   0.152  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.814  -0.070   0.045  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -0.419  -1.123  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.977   0.374  -2.356  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.262  -1.554  -1.301  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.495   0.643  -0.222  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.218   0.332   0.190  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.927   0.190  -0.450  0.00  0.00           O+0
HETATM   23  H   UNK     0       7.130  -0.618  -2.880  0.00  0.00           H+0
HETATM   24  H   UNK     0       7.714  -0.553  -1.204  0.00  0.00           H+0
HETATM   25  H   UNK     0       7.613   1.012  -2.188  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.235  -0.820  -1.656  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.254   0.902  -2.307  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.020   0.103   0.566  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.024   1.759  -0.195  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.900   1.381   1.124  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.595   1.604  -0.648  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.757  -1.117   0.744  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.347  -0.835  -0.949  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.827  -0.404   2.589  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.647   0.022   4.593  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.430   0.482   3.815  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.866   1.647  -0.803  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.374   1.794   0.883  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.068  -0.635   0.929  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.351   1.419  -2.183  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.901   0.327  -2.566  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.499  -0.014  -3.255  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.158  -1.180  -1.854  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.763  -2.268  -2.004  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.565  -2.041  -0.371  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.624   0.815  -1.297  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3   26   27                                             
CONECT    3    2    4   28   29                                             
CONECT    4    3    5   30   31                                             
CONECT    5    4    6   32   33                                             
CONECT    6    5    7   22                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12   36                                                       
CONECT   14   12   15   20                                                  
CONECT   15   14   16   37   38                                             
CONECT   16   15   17   39                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   40   41   42                                             
CONECT   19   17   43   44   45                                             
CONECT   20   14   21   46                                                  
CONECT   21   20   22    8                                                  
CONECT   22   21    6                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35   10                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
    7.1603    0.0132   -1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    0.2052   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    0.7592   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    0.9335    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.3587    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -0.1161    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -0.1779    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    0.1079    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.1991    2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -0.0339    3.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -0.3277    4.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    0.5114    2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.6236    2.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    0.7339    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    1.0718    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -0.0702    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -0.4186   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    0.3739   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -1.5536   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.6433   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    0.3315    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    0.1895   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302   -0.6181   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7136   -0.5525   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6128    1.0121   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -0.8201   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538    0.9022   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203    0.1032    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0241    1.7593   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    1.3807    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    1.6042   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -1.1171    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467   -0.8354   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.4043    2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.0217    4.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    0.4821    3.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    1.6467   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    1.7936    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -0.6349    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508    1.4194   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009    0.3274   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -0.0136   -3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1580   -1.1795   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630   -2.2685   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647   -2.0408   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    0.8147   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22  6  1  0
 21  8  1  0
  1 23  1  0
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  5 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
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 19 43  1  0
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 20 46  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₃

Average Mass

300.3980 Da

Monoisotopic Mass

300.17254 Da

IUPAC Name

5-hydroxy-6-(3-methylbut-2-en-1-yl)-2-pentyl-1-benzofuran-4-carbaldehyde

Traditional Name

5-hydroxy-6-(3-methylbut-2-en-1-yl)-2-pentyl-1-benzofuran-4-carbaldehyde

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC2=C(O1)C=C(CC=C(C)C)C(O)=C2C=O

InChI Identifier

InChI=1S/C19H24O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h8,10-12,21H,4-7,9H2,1-3H3

InChI Key

RYJGNNLHJOBOTP-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Eurotium	NPAtlas	18758101
Talipariti tiliaceum	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Eurotium rubrum	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Aryl-aldehyde
Phenol
Benzenoid
Heteroaromatic compound
Vinylogous acid
Furan
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
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	5.4	ALOGPS
logP	5.98	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.18 m³·mol⁻¹	ChemAxon
Polarizability	36.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004288

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029428

Chemspider ID

78435599

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25111452

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde (NP0007961)

MOL for NP0007961 (2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde)

3D MOL for NP0007961 (2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde)

3D SDF for NP0007961 (2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde)

3D-SDF for NP0007961 (2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde)

PDB for NP0007961 (2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde)

3D PDB for NP0007961 (2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde)

SMILES for NP0007961 (2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde)

INCHI for NP0007961 (2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde)

Structure for NP0007961 (2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde)

3D Structure for NP0007961 (2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2''-butenyl)benzaldehyde)