NP-MRD: Showing NP-Card for (3S)-isodiscoloranone A (NP0032513)

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Record Information

Version

2.0

Created at

2021-06-19 23:17:49 UTC

Updated at

2021-06-30 00:01:45 UTC

NP-MRD ID

NP0032513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S)-isodiscoloranone A

Provided By

JEOL Database JEOL Logo

Description

(3S)-ISODISCOLORANONE A belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. (3S)-isodiscoloranone A is found in Berchemia discolor. (3S)-isodiscoloranone A was first documented in 2006 (Chin, Y. -W., et al.). Based on a literature review very few articles have been published on (3S)-ISODISCOLORANONE A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101173D          

 46 50  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202101173D          

 46 50  0  0  0  0            999 V2000
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  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C2OC([H])([H])OC2=C1[H])[C@]1([H])C(=O)C2=C(O[H])C3=C(OC(C([H])=C3[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C2OC1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O7/c1-21(2)4-3-10-14(28-21)7-17-18(19(10)23)20(24)12(8-25-17)11-5-15-16(6-13(11)22)27-9-26-15/h3-7,12,22-23H,8-9H2,1-2H3/t12-/m1/s1

> <INCHI_KEY>
AOFUWUOPIXODTE-GFCCVEGCSA-N

> <FORMULA>
C21H18O7

> <MOLECULAR_WEIGHT>
382.368

> <EXACT_MASS>
382.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.72895560171293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-5-hydroxy-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-8,8-dimethyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.5550803053333335

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.555639777173253

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.52025193099469

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3764384059376

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
99.8559

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-hydroxy-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-8,8-dimethyl-2H,3H-pyrano[3,2-g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    0.6355    1.1834   -5.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    0.8069   -4.8513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8306    0.7365   -5.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.5411   -4.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -0.7369   -2.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    0.4074   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    1.6653   -2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    2.7849   -1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    2.6612   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    1.4100    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    0.2828   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -0.9658   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    1.3031    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    0.1875    2.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    2.5878    2.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2092    2.5740    3.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    2.7802    4.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    2.7596    6.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.5455    6.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    2.3404    5.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    2.3575    4.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    2.1626    2.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    2.5659    7.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    2.8038    8.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    2.9414    7.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    3.7603    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    3.8092    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    1.9036   -3.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    0.4398   -6.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    1.2824   -5.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    2.1564   -6.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979    0.5116   -5.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -0.0273   -6.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    1.7017   -6.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -1.3889   -4.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -1.7156   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    3.7560   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -0.8935    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    2.6699    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    2.9461    4.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    2.1778    5.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    1.8485    3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    1.9665    8.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    3.7227    8.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    4.7061    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    3.7442    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  2  0
  9 27  1  0
 10 13  1  0
 15 26  1  0
 26 27  1  0
  7  8  1  0
 16 21  2  0
 15 13  1  0
 18 17  2  0
 19 23  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 13 14  2  0
 15 16  1  0
 25 18  1  0
 21 22  1  0
  6  7  2  0
 17 16  1  0
  6 11  1  0
 11 10  2  0
  9  8  2  0
  9 10  1  0
 18 19  1  0
  6  5  1  0
  7 28  1  0
 28  2  1  0
  2  4  1  0
  4  5  2  0
  2  1  1  6
 21 20  1  0
  2  3  1  0
 20 41  1  0
 17 40  1  0
 24 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
  8 37  1  0
 15 39  1  1
 12 38  1  0
 22 42  1  0
  4 35  1  0
  5 36  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  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       0.636   1.183  -5.750  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.548   0.807  -4.851  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.831   0.737  -5.689  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.288  -0.541  -4.224  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.226  -0.737  -2.904  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.419   0.407  -2.022  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.657   1.665  -2.587  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.846   2.785  -1.773  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.784   2.661  -0.387  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.568   1.410   0.193  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.382   0.283  -0.623  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.170  -0.966  -0.085  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.593   1.303   1.668  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.509   0.188   2.183  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.821   2.588   2.443  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.209   2.574   3.833  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.040   2.780   4.950  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.467   2.760   6.205  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.878   2.546   6.385  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.730   2.340   5.322  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.172   2.357   4.043  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.975   2.163   2.952  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.236   2.566   7.697  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.043   2.804   8.323  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.126   2.941   7.380  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.316   3.760   1.606  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.978   3.809   0.336  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.723   1.904  -3.931  0.00  0.00           O+0
HETATM   29  H   UNK     0       0.808   0.440  -6.536  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.556   1.282  -5.162  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.469   2.156  -6.228  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.698   0.512  -5.056  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.769  -0.027  -6.472  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.039   1.702  -6.165  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.147  -1.389  -4.889  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.039  -1.716  -2.475  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.030   3.756  -2.225  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.229  -0.894   0.895  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.914   2.670   2.529  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.107   2.946   4.846  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.787   2.178   5.495  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.843   1.849   3.259  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.266   1.966   8.994  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.024   3.723   8.917  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.537   4.706   2.116  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.767   3.744   1.434  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2   28    4    1    3                                             
CONECT    3    2   32   33   34                                             
CONECT    4    2    5   35                                                  
CONECT    5    6    4   36                                                  
CONECT    6    7   11    5                                                  
CONECT    7    8    6   28                                                  
CONECT    8    7    9   37                                                  
CONECT    9   27    8   10                                                  
CONECT   10   13   11    9                                                  
CONECT   11   12    6   10                                                  
CONECT   12   11   38                                                       
CONECT   13   10   15   14                                                  
CONECT   14   13                                                            
CONECT   15   26   13   16   39                                             
CONECT   16   21   15   17                                                  
CONECT   17   18   16   40                                                  
CONECT   18   17   25   19                                                  
CONECT   19   20   23   18                                                  
CONECT   20   19   21   41                                                  
CONECT   21   16   22   20                                                  
CONECT   22   21   42                                                       
CONECT   23   19   24                                                       
CONECT   24   23   25   43   44                                             
CONECT   25   24   18                                                       
CONECT   26   15   27   45   46                                             
CONECT   27    9   26                                                       
CONECT   28    7    2                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    8                                                            
CONECT   38   12                                                            
CONECT   39   15                                                            
CONECT   40   17                                                            
CONECT   41   20                                                            
CONECT   42   22                                                            
CONECT   43   24                                                            
CONECT   44   24                                                            
CONECT   45   26                                                            
CONECT   46   26                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

RDKit          3D

46 50  0  0  0  0  0  0  0  0999 V2000
    0.6355    1.1834   -5.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    0.8069   -4.8513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8306    0.7365   -5.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.5411   -4.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -0.7369   -2.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    0.4074   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    1.6653   -2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    2.7849   -1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    2.6612   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    1.4100    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    0.2828   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -0.9658   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    1.3031    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    0.1875    2.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    2.5878    2.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2092    2.5740    3.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    2.7802    4.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    2.7596    6.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.5455    6.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    2.3404    5.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    2.3575    4.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    2.1626    2.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    2.5659    7.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    2.8038    8.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    2.9414    7.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    3.7603    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    3.8092    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    1.9036   -3.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    0.4398   -6.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    1.2824   -5.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    2.1564   -6.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979    0.5116   -5.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -0.0273   -6.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    1.7017   -6.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -1.3889   -4.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -1.7156   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    3.7560   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -0.8935    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    2.6699    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    2.9461    4.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    2.1778    5.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    1.8485    3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    1.9665    8.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    3.7227    8.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    4.7061    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    3.7442    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  2  0
  9 27  1  0
 10 13  1  0
 15 26  1  0
 26 27  1  0
  7  8  1  0
 16 21  2  0
 15 13  1  0
 18 17  2  0
 19 23  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 13 14  2  0
 15 16  1  0
 25 18  1  0
 21 22  1  0
  6  7  2  0
 17 16  1  0
  6 11  1  0
 11 10  2  0
  9  8  2  0
  9 10  1  0
 18 19  1  0
  6  5  1  0
  7 28  1  0
 28  2  1  0
  2  4  1  0
  4  5  2  0
  2  1  1  6
 21 20  1  0
  2  3  1  0
 20 41  1  0
 17 40  1  0
 24 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
  8 37  1  0
 15 39  1  1
 12 38  1  0
 22 42  1  0
  4 35  1  0
  5 36  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₇

Average Mass

382.3680 Da

Monoisotopic Mass

382.10525 Da

IUPAC Name

(3S)-5-hydroxy-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-8,8-dimethyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-one

Traditional Name

(3S)-5-hydroxy-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-8,8-dimethyl-2H,3H-pyrano[3,2-g]chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C2OC([H])([H])OC2=C1[H])[C@]1([H])C(=O)C2=C(O[H])C3=C(OC(C([H])=C3[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C2OC1([H])[H]

InChI Identifier

InChI=1S/C21H18O7/c1-21(2)4-3-10-14(28-21)7-17-18(19(10)23)20(24)12(8-25-17)11-5-15-16(6-13(11)22)27-9-26-15/h3-7,12,22-23H,8-9H2,1-2H3/t12-/m1/s1

InChI Key

AOFUWUOPIXODTE-GFCCVEGCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
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
Berchemia discolor	JEOL database	Chin, Y. -W., et al, J. Nat. Prod. 69, 1649 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanones

Alternative Parents

Substituents

Isoflavanol
Isoflavanone
Hydroxyisoflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Benzodioxole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Ketone
Ether
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	3.04	ALOGPS
logP	3.56	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	99.86 m³·mol⁻¹	ChemAxon
Polarizability	39.73 Å³	ChemAxon
Number of Rings	5	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

Not Available

Chemspider ID

10167756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11995289

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chin, Y. -W., et al. (2006). Chin, Y. -W., et al, J. Nat. Prod. 69, 1649 (2006) . J. Nat. Prod..

Showing NP-Card for (3S)-isodiscoloranone A (NP0032513)

MOL for NP0032513 ((3S)-isodiscoloranone A)

3D MOL for NP0032513 ((3S)-isodiscoloranone A)

3D SDF for NP0032513 ((3S)-isodiscoloranone A)

3D-SDF for NP0032513 ((3S)-isodiscoloranone A)

PDB for NP0032513 ((3S)-isodiscoloranone A)

3D PDB for NP0032513 ((3S)-isodiscoloranone A)

SMILES for NP0032513 ((3S)-isodiscoloranone A)

INCHI for NP0032513 ((3S)-isodiscoloranone A)

Structure for NP0032513 ((3S)-isodiscoloranone A)

3D Structure for NP0032513 ((3S)-isodiscoloranone A)