NP-MRD: Showing NP-Card for SC2051 (NP0035210)

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Record Information

Version

2.0

Created at

2021-06-20 18:43:10 UTC

Updated at

2021-06-30 00:06:04 UTC

NP-MRD ID

NP0035210

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SC2051

Provided By

JEOL Database JEOL Logo

Description

SC2051 is found in Hypocrea vinosa. SC2051 was first documented in 2010 (Ohkawa, Y., et al.). Based on a literature review very few articles have been published on 5,6,8-trihydroxy-2-(2-oxopropyl)-9-[5,6,8-trihydroxy-4-oxo-2-(2-oxopropyl)-4H-benzo[g]chromen-9-yl]-4H-benzo[g]chromen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120433D          

 66 71  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0035210

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[H])=C3C(=O)C([H])=C(OC3=C([H])C2=C1C1=C2C([H])=C3OC(=C([H])C(=O)C3=C(O[H])C2=C(O[H])C([H])=C1O[H])C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H22O12/c1-11(33)3-13-5-17(35)29-23(43-13)7-15-25(19(37)9-21(39)27(15)31(29)41)26-16-8-24-30(18(36)6-14(44-24)4-12(2)34)32(42)28(16)22(40)10-20(26)38/h5-10,37-42H,3-4H2,1-2H3

> <INCHI_KEY>
WNBCCYQJKCIGAJ-UHFFFAOYSA-N

> <FORMULA>
C32H22O12

> <MOLECULAR_WEIGHT>
598.516

> <EXACT_MASS>
598.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
58.53540575720129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6,8-trihydroxy-2-(2-oxopropyl)-9-[5,6,8-trihydroxy-4-oxo-2-(2-oxopropyl)-4H-benzo[g]chromen-9-yl]-4H-benzo[g]chromen-4-one

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.250274893333334

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.056187734085088

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.478871251455494

> <JCHEM_PKA_STRONGEST_BASIC>
-6.211442557300793

> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999998

> <JCHEM_REFRACTIVITY>
157.25139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,8-trihydroxy-2-(2-oxopropyl)-9-[5,6,8-trihydroxy-4-oxo-2-(2-oxopropyl)benzo[g]chromen-9-yl]benzo[g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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       5.284  -2.874  -1.026  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.566  -4.039  -1.654  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.366  -5.082  -1.029  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.059  -3.857  -3.071  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.583  -3.588  -3.034  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.674  -4.526  -3.343  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.246  -4.184  -3.288  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.628  -4.997  -3.569  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.100  -2.817  -2.880  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.427  -2.384  -2.779  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.473  -3.243  -3.063  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.748  -1.056  -2.385  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.075  -0.572  -2.272  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.168  -1.358  -2.535  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.365   0.733  -1.890  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.324   1.598  -1.601  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.600   2.888  -1.234  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.981   1.183  -1.682  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.102   2.148  -1.347  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.656   2.955  -2.361  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.204   2.933  -3.654  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.710   3.815  -2.103  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.218   3.902  -0.814  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.261   4.779  -0.652  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.697   3.139   0.261  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.196   3.214   1.591  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.242   4.082   1.841  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.652   2.437   2.620  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.156   2.505   3.998  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.069   3.265   4.299  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.517   1.627   4.989  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.515   0.825   4.601  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.192  -0.094   5.554  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.324  -1.506   5.359  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.512  -2.433   4.516  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.400  -1.869   5.836  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.020   0.778   3.306  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.607   1.571   2.351  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.099   1.479   1.056  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.620   2.248  -0.016  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.684  -0.158  -2.087  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.646  -0.634  -2.205  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.933  -1.941  -2.594  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.258  -2.289  -2.674  0.00  0.00           O+0
HETATM   45  H   UNK     0       5.624  -3.148  -0.024  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.156  -2.612  -1.632  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.607  -2.020  -0.950  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.593  -3.034  -3.558  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.298  -4.765  -3.636  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.932  -5.539  -3.624  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.092  -4.117  -3.325  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.829  -2.240  -2.797  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.403   1.046  -1.828  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.563   3.018  -1.209  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.696   2.566  -3.657  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.132   4.422  -2.898  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.508   4.756   0.296  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.467   4.028   2.801  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.900   1.661   6.001  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.020   0.188   6.599  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.275  -0.065   5.396  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.575  -2.050   3.496  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.512  -2.521   4.949  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.053  -3.425   4.495  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.729   0.792   0.889  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.489   0.024  -1.996  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2   48   49                                             
CONECT    5   44    6    4                                                  
CONECT    6    5    7   50                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   43                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   51                                                       
CONECT   12   10   13   41                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   52                                                       
CONECT   15   13   16   53                                                  
CONECT   16   18   17   15                                                  
CONECT   17   16   54                                                       
CONECT   18   19   16   41                                                  
CONECT   19   18   20   40                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   55                                                       
CONECT   22   20   23   56                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23   57                                                       
CONECT   25   40   26   23                                                  
CONECT   26   28   25   27                                                  
CONECT   27   26   58                                                       
CONECT   28   26   38   29                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   32   29   59                                                  
CONECT   32   37   31   33                                                  
CONECT   33   32   34   60   61                                             
CONECT   34   33   35   36                                                  
CONECT   35   34   62   63   64                                             
CONECT   36   34                                                            
CONECT   37   38   32                                                       
CONECT   38   39   28   37                                                  
CONECT   39   40   38   65                                                  
CONECT   40   19   25   39                                                  
CONECT   41   42   18   12                                                  
CONECT   42   41   43   66                                                  
CONECT   43   44   42    9                                                  
CONECT   44   43    5                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51   11                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   24                                                            
CONECT   58   27                                                            
CONECT   59   31                                                            
CONECT   60   33                                                            
CONECT   61   33                                                            
CONECT   62   35                                                            
CONECT   63   35                                                            
CONECT   64   35                                                            
CONECT   65   39                                                            
CONECT   66   42                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

RDKit          3D

66 71  0  0  0  0  0  0  0  0999 V2000
    5.2844   -2.8741   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659   -4.0394   -1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -5.0820   -1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6742   -4.5257   -3.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -4.1837   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -4.9965   -3.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -2.8165   -2.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4728   -3.2433   -3.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1683   -1.3577   -2.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3238    1.5981   -1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    2.8877   -1.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1016    2.1480   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    2.9549   -2.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    2.9326   -3.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    3.8146   -2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    3.9016   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    4.7795   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    3.1385    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    3.2138    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    4.0824    1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523    2.4365    2.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    2.5048    3.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    3.2650    4.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    1.6273    4.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    0.8247    4.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.0941    5.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -1.5063    5.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -2.4333    4.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -1.8686    5.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    0.7780    3.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    1.5713    2.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    1.4789    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    2.2476   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -0.1577   -2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -0.6337   -2.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -1.9412   -2.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -2.2888   -2.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -3.1484   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1559   -2.6122   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -2.0202   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925   -3.0341   -3.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -4.7652   -3.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318   -5.5394   -3.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -4.1168   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -2.2402   -2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    1.0455   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    3.0183   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    2.5657   -3.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    4.4218   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    4.7558    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    4.0283    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    1.6610    6.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    0.1877    6.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -0.0650    5.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -2.0496    3.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -2.5212    4.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525   -3.4253    4.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    0.7919    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    0.0241   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0
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 35 64  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₂O₁₂

Average Mass

598.5160 Da

Monoisotopic Mass

598.11113 Da

IUPAC Name

5,6,8-trihydroxy-2-(2-oxopropyl)-9-[5,6,8-trihydroxy-4-oxo-2-(2-oxopropyl)-4H-benzo[g]chromen-9-yl]-4H-benzo[g]chromen-4-one

Traditional Name

5,6,8-trihydroxy-2-(2-oxopropyl)-9-[5,6,8-trihydroxy-4-oxo-2-(2-oxopropyl)benzo[g]chromen-9-yl]benzo[g]chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(O[H])=C3C(=O)C([H])=C(OC3=C([H])C2=C1C1=C2C([H])=C3OC(=C([H])C(=O)C3=C(O[H])C2=C(O[H])C([H])=C1O[H])C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C32H22O12/c1-11(33)3-13-5-17(35)29-23(43-13)7-15-25(19(37)9-21(39)27(15)31(29)41)26-16-8-24-30(18(36)6-14(44-24)4-12(2)34)32(42)28(16)22(40)10-20(26)38/h5-10,37-42H,3-4H2,1-2H3

InChI Key

WNBCCYQJKCIGAJ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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
Trichoderma vinosum	JEOL database	Ohkawa, Y., et al, J. Nat. Prod. 73, 579 (2010)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthopyranones. These are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Biphenol
1-naphthol
2-naphthol
Chromone
Benzopyran
Naphthalene
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ketone
Oxacycle
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
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	4	ALOGPS
logP	4.25	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.48	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	157.25 m³·mol⁻¹	ChemAxon
Polarizability	58.54 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

24673218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ohkawa, Y., et al. (2010). Ohkawa, Y., et al, J. Nat. Prod. 73, 579 (2010). J. Nat. Prod..

Showing NP-Card for SC2051 (NP0035210)

MOL for NP0035210 (SC2051)

3D MOL for NP0035210 (SC2051)

3D SDF for NP0035210 (SC2051)

3D-SDF for NP0035210 (SC2051)

PDB for NP0035210 (SC2051)

3D PDB for NP0035210 (SC2051)

SMILES for NP0035210 (SC2051)

INCHI for NP0035210 (SC2051)

Structure for NP0035210 (SC2051)

3D Structure for NP0035210 (SC2051)