NP-MRD: Showing NP-Card for ebenfuran III (NP0029352)

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Record Information

Version

2.0

Created at

2021-06-19 21:00:12 UTC

Updated at

2021-06-29 23:56:39 UTC

NP-MRD ID

NP0029352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ebenfuran III

Provided By

JEOL Database JEOL Logo

Description

ebenfuran III is found in Onobrychis ebenoides. ebenfuran III was first documented in 2000 (Halabalaki, M., et al.). Based on a literature review very few articles have been published on 2-(2,4-dihydroxyphenyl)-4-hydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-carbaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123003D          

 47 49  0  0  0  0            999 V2000
    3.1168    3.1590   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    3.1212    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7797    2.8020   -1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123003D          

 47 49  0  0  0  0            999 V2000
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  1 30  1  0  0  0  0
 21 38  1  0  0  0  0
 15 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
M  END
> <DATABASE_ID>
NP0029352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C1=C(C([H])=O)C2=C(O[H])C(=C(OC([H])([H])[H])C([H])=C2O1)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)25)15(10-22)21(27-18)13-7-5-12(23)8-16(13)24/h4-5,7-10,23-25H,6H2,1-3H3

> <INCHI_KEY>
PXSWSGDFRGTMGP-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.385

> <EXACT_MASS>
368.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66016714744494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.072297815666667

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.15673187013486

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.508319278209137

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9219738320285353

> <JCHEM_POLAR_SURFACE_AREA>
100.13000000000001

> <JCHEM_REFRACTIVITY>
103.14549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.1168    3.1590   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    3.1212    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.3869    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    2.8637   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    2.0907   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    2.3886   -1.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    1.3895   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    1.5442   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797    2.8020   -1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417    2.9921   -2.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827    1.9197   -3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6147    2.0564   -4.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829    0.6664   -3.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    0.4842   -2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240   -0.7488   -2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627    0.4613   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.7055    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686   -1.5111    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    0.9080    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.4665    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -0.6954    1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    1.2159    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.7422    2.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -0.1943    1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476   -0.0433    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    1.1445    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364   -1.1148    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    3.8659   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    2.1654   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    3.5125   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015    3.7885   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    3.6470   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4006    3.9757   -2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9162    2.9790   -4.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3306   -0.1488   -3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304   -1.3005   -3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075   -0.8417   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -1.1180    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    1.6068    2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.2180    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -1.1117    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530    1.5944    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    0.8319    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    1.9294    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302   -1.4933    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -1.9663    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949   -0.7105   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 22  3  2  0
 10  9  2  0
  9  8  1  0
  7  8  1  0
 19 20  2  0
  3  2  1  0
  5  6  1  0
 11 12  1  0
  6  7  1  0
  2  1  1  0
  7 16  2  0
 20 21  1  0
 16 19  1  0
 16 17  1  0
 20 22  1  0
 17 37  1  0
 19  5  1  0
 17 18  2  0
  8 14  2  0
 14 15  1  0
 22 23  1  0
 14 13  1  0
 23 24  1  0
  3  4  1  0
 24 25  2  3
 13 11  2  0
 25 26  1  0
  4  5  2  0
 25 27  1  0
  4 31  1  0
 13 35  1  0
 10 33  1  0
  9 32  1  0
 12 34  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 21 38  1  0
 15 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
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       3.117   3.159  -0.622  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.368   3.121   0.593  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.214   2.387   0.445  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   2.864  -0.401  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.947   2.091  -0.488  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.024   2.389  -1.260  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.941   1.389  -1.093  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.155   1.544  -1.889  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.780   2.802  -1.954  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.942   2.992  -2.707  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.483   1.920  -3.406  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.615   2.056  -4.153  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.883   0.666  -3.368  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.722   0.484  -2.614  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.124  -0.749  -2.599  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.463   0.461  -0.182  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.172  -0.706   0.287  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.669  -1.511   1.069  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.157   0.908   0.206  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.131   0.467   1.072  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.247  -0.695   1.807  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.058   1.216   1.209  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.165   0.742   2.131  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.124  -0.194   1.441  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.448  -0.043   1.235  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.265   1.145   1.659  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.236  -1.115   0.528  0.00  0.00           C+0
HETATM   28  H   UNK     0       2.674   3.866  -1.331  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.206   2.165  -1.076  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.124   3.513  -0.382  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.302   3.789  -0.955  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.358   3.647  -1.412  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.401   3.976  -2.736  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.916   2.979  -4.101  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.331  -0.149  -3.927  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.530  -1.301  -3.291  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.207  -0.842  -0.062  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.112  -1.118   1.612  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.666   1.607   2.576  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.730   0.218   2.991  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.648  -1.112   1.092  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.753   1.594   0.788  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.042   0.832   2.365  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.681   1.929   2.143  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.030  -1.493   1.181  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.614  -1.966   0.235  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.695  -0.711  -0.380  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3   22    2    4                                                  
CONECT    4    3    5   31                                                  
CONECT    5    6   19    4                                                  
CONECT    6    5    7                                                       
CONECT    7    8    6   16                                                  
CONECT    8    9    7   14                                                  
CONECT    9   10    8   32                                                  
CONECT   10   11    9   33                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   34                                                       
CONECT   13   14   11   35                                                  
CONECT   14    8   15   13                                                  
CONECT   15   14   36                                                       
CONECT   16    7   19   17                                                  
CONECT   17   16   37   18                                                  
CONECT   18   17                                                            
CONECT   19   20   16    5                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   38                                                       
CONECT   22    3   20   23                                                  
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    9                                                            
CONECT   33   10                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
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
    3.1168    3.1590   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    3.1212    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.3869    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    2.8637   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    2.0907   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    2.3886   -1.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    1.3895   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    1.5442   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797    2.8020   -1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417    2.9921   -2.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827    1.9197   -3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6147    2.0564   -4.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829    0.6664   -3.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    0.4842   -2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240   -0.7488   -2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627    0.4613   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.7055    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686   -1.5111    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    0.9080    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.4665    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -0.6954    1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    1.2159    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.7422    2.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -0.1943    1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476   -0.0433    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    1.1445    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364   -1.1148    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    3.8659   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    2.1654   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    3.5125   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015    3.7885   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    3.6470   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4006    3.9757   -2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9162    2.9790   -4.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3306   -0.1488   -3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304   -1.3005   -3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075   -0.8417   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -1.1180    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    1.6068    2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.2180    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -1.1117    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530    1.5944    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    0.8319    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    1.9294    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302   -1.4933    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -1.9663    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949   -0.7105   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 22  3  2  0
 10  9  2  0
  9  8  1  0
  7  8  1  0
 19 20  2  0
  3  2  1  0
  5  6  1  0
 11 12  1  0
  6  7  1  0
  2  1  1  0
  7 16  2  0
 20 21  1  0
 16 19  1  0
 16 17  1  0
 20 22  1  0
 17 37  1  0
 19  5  1  0
 17 18  2  0
  8 14  2  0
 14 15  1  0
 22 23  1  0
 14 13  1  0
 23 24  1  0
  3  4  1  0
 24 25  2  3
 13 11  2  0
 25 26  1  0
  4  5  2  0
 25 27  1  0
  4 31  1  0
 13 35  1  0
 10 33  1  0
  9 32  1  0
 12 34  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 21 38  1  0
 15 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
M  END

View in JSmol

Synonyms

Value	Source
2-(2,4-Dihydroxyphenyl)-3-formyl-4-hydroxy-6-methoxy-5-(3-methylbuten-2-yl)benzofuran	MeSH

Chemical Formula

C₂₁H₂₀O₆

Average Mass

368.3850 Da

Monoisotopic Mass

368.12599 Da

IUPAC Name

2-(2,4-dihydroxyphenyl)-4-hydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-carbaldehyde

Traditional Name

2-(2,4-dihydroxyphenyl)-4-hydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C1=C(C([H])=O)C2=C(O[H])C(=C(OC([H])([H])[H])C([H])=C2O1)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)25)15(10-22)21(27-18)13-7-5-12(23)8-16(13)24/h4-5,7-10,23-25H,6H2,1-3H3

InChI Key

PXSWSGDFRGTMGP-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Onobrychis ebenoides	JEOL database	Halabalaki, M., et al, J. Nat. Prod. 63, 1672 (2000)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
2-phenylbenzofuran
Phenylbenzofuran
Benzofuran
Anisole
Phenol ether
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Phenol
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	4.05	ALOGPS
logP	4.07	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.15 m³·mol⁻¹	ChemAxon
Polarizability	39.66 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

C00039080

Chemspider ID

8265954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10090417

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Halabalaki, M., et al. (2000). Halabalaki, M., et al, J. Nat. Prod. 63, 1672 (2000). J. Nat. Prod..

Showing NP-Card for ebenfuran III (NP0029352)

MOL for NP0029352 (ebenfuran III)

3D MOL for NP0029352 (ebenfuran III)

3D SDF for NP0029352 (ebenfuran III)

3D-SDF for NP0029352 (ebenfuran III)

PDB for NP0029352 (ebenfuran III)

3D PDB for NP0029352 (ebenfuran III)

SMILES for NP0029352 (ebenfuran III)

INCHI for NP0029352 (ebenfuran III)

Structure for NP0029352 (ebenfuran III)

3D Structure for NP0029352 (ebenfuran III)