NP-MRD: Showing NP-Card for juglochroman A dimethylester (NP0039169)

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Record Information

Version

2.0

Created at

2021-06-20 21:40:27 UTC

Updated at

2021-06-30 00:12:21 UTC

NP-MRD ID

NP0039169

Secondary Accession Numbers

None

Natural Product Identification

Common Name

juglochroman A dimethylester

Provided By

JEOL Database JEOL Logo

Description

juglochroman A dimethylester is found in Streptomyces 815 and Streptomyces GW4184. juglochroman A dimethylester was first documented in 2005 (Lessman, H. et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123403D          

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   -1.5847    2.6506    3.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0189   -2.5481   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1564   -0.6427   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0040    4.8768    3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4030    3.5840    5.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20  8  1  0  0  0  0
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 40 41  2  0  0  0  0
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 31 32  2  0  0  0  0
  8  7  1  0  0  0  0
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 22 23  1  0  0  0  0
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  1 42  1  0  0  0  0
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  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039169

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)[C@@]1(O[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C3=C1C(=O)C1=C(O[H])C([H])=C([H])C([H])=C1C3=O)C1=C2OC(=C1[H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O11/c1-38-21(33)11-13-10-18-28(40-13)16-6-4-8-20(32)24(16)29(37)30(18)25-17(9-14(41-30)12-22(34)39-2)26(35)15-5-3-7-19(31)23(15)27(25)36/h3-8,10,14,31-32H,9,11-12H2,1-2H3/t14-,30+/m0/s1

> <INCHI_KEY>
LUYPDDBZYDNHNZ-NGFNCXNUSA-N

> <FORMULA>
C30H22O11

> <MOLECULAR_WEIGHT>
558.495

> <EXACT_MASS>
558.116211528

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
56.13139706896937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(3'S,4R)-6,9'-dihydroxy-2-(2-methoxy-2-oxoethyl)-5,5',10'-trioxo-3',4',5',10'-tetrahydro-5H-spiro[naphtho[1,2-b]furan-4,1'-naphtho[2,3-c]pyran]-3'-yl]acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.4702472733333325

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.50995216311035

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.90788966121059

> <JCHEM_PKA_STRONGEST_BASIC>
-2.933581996385098

> <JCHEM_POLAR_SURFACE_AREA>
166.64000000000001

> <JCHEM_REFRACTIVITY>
140.52439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3'S,4R)-6,9'-dihydroxy-2-(2-methoxy-2-oxoethyl)-5,5',10'-trioxo-3',4'-dihydrospiro[naphtho[1,2-b]furan-4,1'-naphtho[2,3-c]pyran]-3'-ylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 68  0  0  0  0  0  0  0  0999 V2000
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   -4.5261    0.5985    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6072    3.1574    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    3.3563   -0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4660    4.0894    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.3060    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    4.4512    3.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    4.2684    4.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    3.7230    4.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    3.3580    2.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    2.7854    2.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    2.6506    3.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0413   -4.2104   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -2.5481   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -2.8200   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -1.9704   -3.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -0.6427   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    1.5269   -5.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    3.5355   -6.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5499    2.5994    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    4.0248   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    4.8768    3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    4.5514    5.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    3.5840    5.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  1
 17 11  2  0
 37 36  2  0
 20  8  1  0
 39 40  1  0
 33 31  1  0
 31 30  1  0
 17 15  1  0
 11 12  1  0
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 14 15  2  0
  9  8  2  0
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 20 18  1  0
 40 41  2  0
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 31 32  2  0
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 10  9  1  0
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 30 29  2  0
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 36 34  1  0
 24 25  2  0
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 15 16  1  0
 39 38  2  0
 18 19  2  0
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 17 18  1  0
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 30 20  1  0
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 29 28  1  0
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 28 22  1  0
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  2  1  1  0
 37 62  1  0
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 38 63  1  0
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 14 50  1  0
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 27 55  1  0
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 27 57  1  0
  1 42  1  0
  1 43  1  0
  1 44  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       4.409  -3.440  -0.924  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.347  -3.152  -1.836  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.488  -2.180  -1.402  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.575  -1.614  -0.321  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.405  -1.977  -2.440  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.672  -0.703  -2.223  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.031  -0.170  -1.156  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.502   1.101  -1.578  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.066   1.239  -2.871  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.635   0.160  -3.285  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.265   2.373  -3.736  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.162   2.390  -5.069  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.055   3.521  -5.857  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.693   4.637  -5.316  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.115   4.626  -3.988  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.727   5.767  -3.542  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.912   3.495  -3.184  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.365   3.487  -1.749  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.831   4.540  -1.292  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.293   2.172  -0.897  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.696   1.798  -0.845  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.058   0.989   0.283  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.526   0.599   0.109  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.925  -0.509   1.048  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.143  -1.219   1.665  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.281  -0.615   1.087  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.761  -1.648   1.949  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.826   1.779   1.577  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.449   2.378   1.600  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.743   2.541   0.470  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.607   3.157   0.508  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.251   3.356  -0.519  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.179   3.539   1.811  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.466   4.089   1.895  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.265   4.306   0.804  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.004   4.451   3.128  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.261   4.268   4.293  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.979   3.723   4.220  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.440   3.358   2.977  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.917   2.785   2.923  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.585   2.651   3.941  0.00  0.00           O+0
HETATM   42  H   UNK     0       4.009  -3.827   0.019  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.041  -4.210  -1.374  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.019  -2.548  -0.751  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.709  -2.820  -2.382  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.869  -1.970  -3.433  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.156  -0.643  -0.190  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.665   1.527  -5.499  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.278   3.535  -6.892  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.859   5.521  -5.928  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.931   5.649  -2.587  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.441   0.083   0.278  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.169   1.471   0.273  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.700   0.250  -0.916  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.448  -1.462   2.981  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.854  -1.639   1.912  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.410  -2.626   1.607  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.975   1.116   2.437  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.550   2.599   1.658  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.777   4.025  -0.003  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.004   4.877   3.179  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.680   4.551   5.256  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.403   3.584   5.133  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   45   46                                             
CONECT    6    7   10    5                                                  
CONECT    7    8    6   47                                                  
CONECT    8   20    9    7                                                  
CONECT    9    8   11   10                                                  
CONECT   10    6    9                                                       
CONECT   11   17   12    9                                                  
CONECT   12   11   13   48                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15   50                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   51                                                       
CONECT   17   11   15   18                                                  
CONECT   18   20   19   17                                                  
CONECT   19   18                                                            
CONECT   20   21    8   18   30                                             
CONECT   21   20   22                                                       
CONECT   22   23   28   21   52                                             
CONECT   23   22   24   53   54                                             
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   55   56   57                                             
CONECT   28   29   22   58   59                                             
CONECT   29   40   30   28                                                  
CONECT   30   31   29   20                                                  
CONECT   31   33   30   32                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   35   36   33                                                  
CONECT   35   34   60                                                       
CONECT   36   37   34   61                                                  
CONECT   37   36   38   62                                                  
CONECT   38   37   39   63                                                  
CONECT   39   40   38   33                                                  
CONECT   40   39   29   41                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    7                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

RDKit          3D

63 68  0  0  0  0  0  0  0  0999 V2000
    4.4087   -3.4401   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -3.1521   -1.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -2.1804   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -1.6144   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -1.9769   -2.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -0.7030   -2.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -0.1704   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023    1.1005   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    1.2393   -2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.1599   -3.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    2.3729   -3.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    2.3904   -5.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    3.5214   -5.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    4.6373   -5.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    4.6257   -3.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    5.7669   -3.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    3.4952   -3.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    3.4869   -1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    4.5405   -1.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    2.1725   -0.8971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6960    1.7978   -0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    0.9890    0.2827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5261    0.5985    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245   -0.5089    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -1.2193    1.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812   -0.6149    1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613   -1.6477    1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.7785    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    2.3779    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    2.5412    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    3.1574    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    3.3563   -0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    3.5387    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    4.0894    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.3060    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    4.4512    3.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    4.2684    4.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    3.7230    4.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    3.3580    2.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    2.7854    2.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    2.6506    3.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -3.8266    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -4.2104   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -2.5481   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -2.8200   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -1.9704   -3.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -0.6427   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    1.5269   -5.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    3.5355   -6.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    5.5208   -5.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    5.6494   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    0.0826    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690    1.4711    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    0.2498   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481   -1.4616    2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542   -1.6393    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4100   -2.6261    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    1.1157    2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    2.5994    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    4.0248   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    4.8768    3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    4.5514    5.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    3.5840    5.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  1
 17 11  2  0
 37 36  2  0
 20  8  1  0
 39 40  1  0
 33 31  1  0
 31 30  1  0
 17 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9  8  2  0
 29 40  1  0
 20 18  1  0
 40 41  2  0
  9 11  1  0
 31 32  2  0
  8  7  1  0
  7  6  2  0
  6 10  1  0
 10  9  1  0
 37 38  1  0
 22 23  1  0
 34 35  1  0
 23 24  1  0
 30 29  2  0
 24 26  1  0
 36 34  1  0
 24 25  2  0
 34 33  2  0
 15 16  1  0
 39 38  2  0
 18 19  2  0
 39 33  1  0
  6  5  1  0
 17 18  1  0
  5  3  1  0
 30 20  1  0
  3  2  1  0
 29 28  1  0
  3  4  2  0
 28 22  1  0
 26 27  1  0
 22 21  1  0
  2  1  1  0
 37 62  1  0
 36 61  1  0
 38 63  1  0
 35 60  1  0
 28 58  1  0
 28 59  1  0
 22 52  1  1
 12 48  1  0
 13 49  1  0
 14 50  1  0
  7 47  1  0
 23 53  1  0
 23 54  1  0
 16 51  1  0
  5 45  1  0
  5 46  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₂O₁₁

Average Mass

558.4950 Da

Monoisotopic Mass

558.11621 Da

IUPAC Name

methyl 2-[(3'S,4R)-6,9'-dihydroxy-2-(2-methoxy-2-oxoethyl)-5,5',10'-trioxo-3',4',5',10'-tetrahydro-5H-spiro[naphtho[1,2-b]furan-4,1'-naphtho[2,3-c]pyran]-3'-yl]acetate

Traditional Name

methyl (3'S,4R)-6,9'-dihydroxy-2-(2-methoxy-2-oxoethyl)-5,5',10'-trioxo-3',4'-dihydrospiro[naphtho[1,2-b]furan-4,1'-naphtho[2,3-c]pyran]-3'-ylacetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)[C@@]1(O[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C3=C1C(=O)C1=C(O[H])C([H])=C([H])C([H])=C1C3=O)C1=C2OC(=C1[H])C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C30H22O11/c1-38-21(33)11-13-10-18-28(40-13)16-6-4-8-20(32)24(16)29(37)30(18)25-17(9-14(41-30)12-22(34)39-2)26(35)15-5-3-7-19(31)23(15)27(25)36/h3-8,10,14,31-32H,9,11-12H2,1-2H3/t14-,30+/m0/s1

InChI Key

LUYPDDBZYDNHNZ-NGFNCXNUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Streptomyces 815	JEOL database	Lessman, H. et al, Z. Naturforsch. 60b, 189 (2005)
Streptomyces GW4184	JEOL database	Lessman, H. et al, Z. Naturforsch. 60b, 189 (2005)

Chemical Taxonomy

Classification

Not classified

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	3.42	ALOGPS
logP	3.47	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.91	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	166.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.52 m³·mol⁻¹	ChemAxon
Polarizability	56.13 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Lessman, H. et al. (2005). Lessman, H. et al, Z. Naturforsch. 60b, 189 (2005). Z. Naturforsch.

Showing NP-Card for juglochroman A dimethylester (NP0039169)

MOL for NP0039169 (juglochroman A dimethylester)

3D MOL for NP0039169 (juglochroman A dimethylester)

3D SDF for NP0039169 (juglochroman A dimethylester)

3D-SDF for NP0039169 (juglochroman A dimethylester)

PDB for NP0039169 (juglochroman A dimethylester)

3D PDB for NP0039169 (juglochroman A dimethylester)

SMILES for NP0039169 (juglochroman A dimethylester)

INCHI for NP0039169 (juglochroman A dimethylester)

Structure for NP0039169 (juglochroman A dimethylester)

3D Structure for NP0039169 (juglochroman A dimethylester)