NP-MRD: Showing NP-Card for isolophirone C (NP0028720)

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Record Information

Version

2.0

Created at

2021-06-19 20:32:12 UTC

Updated at

2021-06-29 23:55:40 UTC

NP-MRD ID

NP0028720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isolophirone C

Provided By

JEOL Database JEOL Logo

Description

isolophirone C is found in Ochina afzelii and Ochna afzelii. isolophirone C was first documented in 2001 (Pegnyemb, D. E., et al.). Based on a literature review very few articles have been published on Isolophirone C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122323D          

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     RDKit          3D

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  Mrv1652306192122323D          

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    2.5170   -1.3554   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1186   -2.0796   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -2.4353    0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -1.5675   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -1.2110   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -0.7087   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -1.1216   -5.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -1.5533   -5.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0004    0.6978   -6.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    0.2166   -6.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9913    1.8389   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -2.0132   -3.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -2.6377   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -2.2852    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7613   -0.5389   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
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  7  6  2  0  0  0  0
 29 18  1  0  0  0  0
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  9  8  1  0  0  0  0
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  2  1  2  0  0  0  0
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  3  2  1  0  0  0  0
 24 26  1  0  0  0  0
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 26 27  2  0  0  0  0
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  8 29  2  0  0  0  0
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 23 51  1  0  0  0  0
 26 53  1  0  0  0  0
 28 54  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(C(=O)C2=C([H])C([H])=C(O[H])C([H])=C2O[H])C2=C(O1)C([H])=C([H])C(=C2[H])C([H])([H])C([H])([H])C(=O)C1=C([H])C([H])=C(O[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O8/c31-18-5-3-17(4-6-18)30-28(29(37)22-10-8-20(33)15-26(22)36)23-13-16(2-12-27(23)38-30)1-11-24(34)21-9-7-19(32)14-25(21)35/h2-10,12-15,31-33,35-36H,1,11H2

> <INCHI_KEY>
MQFIBQJBACGUTF-UHFFFAOYSA-N

> <FORMULA>
C30H22O8

> <MOLECULAR_WEIGHT>
510.498

> <EXACT_MASS>
510.131467668

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.73028696621789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(2,4-dihydroxybenzoyl)-2-(4-hydroxyphenyl)-1-benzofuran-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
6.777678134666665

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.820583697603568

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.961201641829842

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0301358903339652

> <JCHEM_POLAR_SURFACE_AREA>
148.42999999999998

> <JCHEM_REFRACTIVITY>
140.11849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(2,4-dihydroxybenzoyl)-2-(4-hydroxyphenyl)-1-benzofuran-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    1.8316   -1.5533   -5.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    1.3201   -5.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.6978   -6.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    0.2166   -6.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    0.7374   -4.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0
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 25 52  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  O   UNK     0       4.463  -0.576  -3.560  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.285  -0.915  -3.709  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.636  -0.826  -5.077  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.185   0.602  -5.386  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.927   0.985  -4.641  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.333   0.683  -5.181  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.514   0.964  -4.484  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.372   1.537  -3.224  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.390   1.860  -2.386  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.838   2.389  -1.252  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.798   2.851  -0.255  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.554   4.012   0.495  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.463   4.438   1.468  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.624   3.705   1.688  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.537   4.082   2.626  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.891   2.560   0.949  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.981   2.135  -0.022  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.454   2.359  -1.344  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.503   2.769  -0.336  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.405   3.566  -0.595  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.426   2.219   1.048  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.265   1.031   1.333  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.323   0.546   2.642  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.321   1.232   3.664  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.246   0.713   4.922  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.026   2.401   3.403  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.084   2.885   2.096  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.814   4.032   1.916  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.153   1.855  -2.645  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.022   1.595  -3.374  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.517  -1.355  -2.500  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.220  -1.880  -2.585  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.523  -2.238  -1.425  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.119  -2.080  -0.180  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.397  -2.435   0.919  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.404  -1.567  -0.069  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.097  -1.211  -1.225  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.357  -0.709  -1.024  0.00  0.00           O+0
HETATM   39  H   UNK     0       3.406  -1.122  -5.801  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.832  -1.553  -5.204  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.982   1.320  -5.153  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.000   0.698  -6.463  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.407   0.217  -6.162  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.492   0.737  -4.893  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.661   4.609   0.323  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.250   5.338   2.035  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.220   4.891   3.061  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.804   1.998   1.126  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.201   1.235  -0.593  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.760   0.456   0.555  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.870  -0.368   2.860  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.709   1.310   5.534  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.541   2.941   4.191  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.940   4.168   0.950  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.991   1.839  -2.943  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.709  -2.013  -3.532  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.485  -2.638  -1.496  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.943  -2.285   1.711  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.880  -1.435   0.898  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.761  -0.539  -1.906  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    4    2   39   40                                             
CONECT    4    5    3   41   42                                             
CONECT    5    4   30    6                                                  
CONECT    6    7    5   43                                                  
CONECT    7    8    6   44                                                  
CONECT    8    7    9   29                                                  
CONECT    9   10    8                                                       
CONECT   10   18    9   11                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   47                                                       
CONECT   16   14   17   48                                                  
CONECT   17   16   11   49                                                  
CONECT   18   29   10   19                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23   50                                                  
CONECT   23   22   24   51                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   52                                                       
CONECT   26   24   27   53                                                  
CONECT   27   26   21   28                                                  
CONECT   28   27   54                                                       
CONECT   29   18   30    8                                                  
CONECT   30    5   29   55                                                  
CONECT   31   32   37    2                                                  
CONECT   32   31   33   56                                                  
CONECT   33   32   34   57                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34   58                                                       
CONECT   36   34   37   59                                                  
CONECT   37   36   31   38                                                  
CONECT   38   37   60                                                       
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   28                                                            
CONECT   55   30                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   38                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

RDKit          3D

60 64  0  0  0  0  0  0  0  0999 V2000
    4.4630   -0.5761   -3.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -0.9154   -3.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -0.8258   -5.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.6021   -5.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272    0.9851   -4.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    0.6826   -5.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    0.9638   -4.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    1.5372   -3.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    1.8601   -2.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    2.3894   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    2.8510   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    4.0116    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    4.4377    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240    3.7046    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372    4.0824    2.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910    2.5596    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813    2.1351   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    2.3590   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    2.7688   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    3.5656   -0.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    2.2186    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    1.0312    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    0.5457    2.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    1.2324    3.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    0.7130    4.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    2.4011    3.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.8850    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    4.0316    1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    1.8547   -2.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    1.5949   -3.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -1.3554   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -1.8795   -2.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -2.2379   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -2.0796   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -2.4353    0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -1.5675   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -1.2110   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -0.7087   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -1.1216   -5.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -1.5533   -5.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    1.3201   -5.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.6978   -6.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    0.2166   -6.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    0.7374   -4.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613    4.6087    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    5.3385    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203    4.8909    3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8036    1.9977    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    1.2352   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    0.4558    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -0.3683    2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.3099    5.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411    2.9408    4.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    4.1684    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    1.8389   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -2.0132   -3.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -2.6377   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -2.2852    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -1.4353    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -0.5389   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 31 32  2  0
  7  6  2  0
 29 18  1  0
 18 10  2  0
 10  9  1  0
  9  8  1  0
 32 33  1  0
 18 19  1  0
 10 11  1  0
 33 34  2  0
 11 12  2  0
  5  4  1  0
 12 13  1  0
 34 36  1  0
 13 14  2  0
  5 30  2  0
 14 16  1  0
 36 37  2  0
 16 17  2  0
 17 11  1  0
 37 31  1  0
 14 15  1  0
  4  3  1  0
 19 21  1  0
  2  1  2  0
 21 22  2  0
 30 29  1  0
 22 23  1  0
 37 38  1  0
 23 24  2  0
  3  2  1  0
 24 26  1  0
 34 35  1  0
 26 27  2  0
 27 21  1  0
  8 29  2  0
 27 28  1  0
  6  5  1  0
 24 25  1  0
  2 31  1  0
 19 20  2  0
  6 43  1  0
 30 55  1  0
  7 44  1  0
  4 41  1  0
  4 42  1  0
  3 39  1  0
  3 40  1  0
 32 56  1  0
 33 57  1  0
 36 59  1  0
 38 60  1  0
 35 58  1  0
 12 45  1  0
 13 46  1  0
 16 48  1  0
 17 49  1  0
 15 47  1  0
 22 50  1  0
 23 51  1  0
 26 53  1  0
 28 54  1  0
 25 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₂O₈

Average Mass

510.4980 Da

Monoisotopic Mass

510.13147 Da

IUPAC Name

3-[3-(2,4-dihydroxybenzoyl)-2-(4-hydroxyphenyl)-1-benzofuran-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one

Traditional Name

3-[3-(2,4-dihydroxybenzoyl)-2-(4-hydroxyphenyl)-1-benzofuran-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(C(=O)C2=C([H])C([H])=C(O[H])C([H])=C2O[H])C2=C(O1)C([H])=C([H])C(=C2[H])C([H])([H])C([H])([H])C(=O)C1=C([H])C([H])=C(O[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C30H22O8/c31-18-5-3-17(4-6-18)30-28(29(37)22-10-8-20(33)15-26(22)36)23-13-16(2-12-27(23)38-30)1-11-24(34)21-9-7-19(32)14-25(21)35/h2-10,12-15,31-33,35-36H,1,11H2

InChI Key

MQFIBQJBACGUTF-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Ochina afzelii	-	KNApSAcK
Ochna afzelii	JEOL database	Pegnyemb, D. E., et al, Phytochemistry 57, 579 (2001)

Chemical Taxonomy

Description

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
2'-hydroxy-dihydrochalcone
Neolignan skeleton
Phenylbenzofuran
2-phenylbenzofuran
Alkyl-phenylketone
Aryl-phenylketone
Butyrophenone
Phenylketone
Benzofuran
Benzoyl
Aryl alkyl ketone
Aryl ketone
3-aroylfuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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	4.91	ALOGPS
logP	6.78	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	148.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.12 m³·mol⁻¹	ChemAxon
Polarizability	50.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12085731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pegnyemb, D. E., et al. (2001). Pegnyemb, D. E., et al, Phytochemistry 57, 579 (2001). Phytochem..

Showing NP-Card for isolophirone C (NP0028720)

MOL for NP0028720 (isolophirone C)

3D MOL for NP0028720 (isolophirone C)

3D SDF for NP0028720 (isolophirone C)

3D-SDF for NP0028720 (isolophirone C)

PDB for NP0028720 (isolophirone C)

3D PDB for NP0028720 (isolophirone C)

SMILES for NP0028720 (isolophirone C)

INCHI for NP0028720 (isolophirone C)

Structure for NP0028720 (isolophirone C)

3D Structure for NP0028720 (isolophirone C)