NP-MRD: Showing NP-Card for Solphenazine F (NP0011417)

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Record Information

Version

2.0

Created at

2021-01-05 21:07:02 UTC

Updated at

2021-07-15 17:08:52 UTC

NP-MRD ID

NP0011417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Solphenazine F

Provided By

NPAtlas

Description

Solphenazine F is found in Streptomyces. Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-2-methyl-6-[(6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenazin-1-yl)oxy]oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116563D          

 64 68  0  0  0  0            999 V2000
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    6.1891   -0.8306    0.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2025   -0.1194   -0.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8411    1.1375    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    1.9794    2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242116563D          

 64 68  0  0  0  0            999 V2000
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    2.1284    3.1079    3.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6647    0.1784    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 35  2  1  0  0  0  0
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  1 37  1  0  0  0  0
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 36 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC2=C([H])C([H])=C([H])C3=NC4=C(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])=C([H])C([H])=C4N=C23)O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O10/c1-9-17(27)19(29)21(31)23(33-9)35-13-7-3-5-11-15(13)25-12-6-4-8-14(16(12)26-11)36-24-22(32)20(30)18(28)10(2)34-24/h3-10,17-24,27-32H,1-2H3/t9-,10-,17-,18-,19+,20+,21+,22+,23-,24-/m0/s1

> <INCHI_KEY>
HHDAJEKYCDPELA-MQFMLQFSSA-N

> <FORMULA>
C24H28N2O10

> <MOLECULAR_WEIGHT>
504.492

> <EXACT_MASS>
504.17439511

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.01852937071764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-methyl-6-[(6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenazin-1-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.010808881333333797

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.444078266693381

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91248505602456

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6587370573622381

> <JCHEM_POLAR_SURFACE_AREA>
184.07999999999998

> <JCHEM_REFRACTIVITY>
118.31980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-methyl-6-[(6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenazin-1-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 68  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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 35  2  1  0
 30  6  1  0
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 23 15  1  0
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  2 40  1  1
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 35 63  1  6
 36 64  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.829  -1.987   1.268  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.189  -0.831   0.562  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.957  -1.229   0.054  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.202  -0.119  -0.392  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.930   0.678   0.675  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.841   1.137   1.318  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.030   1.979   2.429  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.941   2.451   3.089  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.665   2.126   2.696  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.424   1.305   1.615  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.814   0.974   1.215  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.965   0.158   0.138  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.280  -0.165  -0.250  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.302   0.367   0.486  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.648   0.165   0.262  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.341   1.342  -0.041  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.714   1.160  -0.019  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.282   1.916  -1.223  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.110  -0.286  -0.206  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.519  -0.322  -0.111  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.576  -1.190   0.860  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.178  -2.405   0.257  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.329  -0.555   1.433  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.434  -1.481   1.915  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.388  -0.992  -1.342  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.283  -1.485  -2.030  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.028  -1.167  -1.648  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.121  -0.332  -0.545  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.353   0.024  -0.112  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.558   0.825   0.943  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.090   0.573  -1.439  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.340   0.891  -2.550  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.270  -0.277  -1.816  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.920  -1.553  -2.227  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.136  -0.399  -0.559  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.633   0.846  -0.242  0.00  0.00           O+0
HETATM   37  H   UNK     0       7.648  -2.440   0.664  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.065  -2.770   1.521  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.304  -1.624   2.209  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.033  -0.008   1.274  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.370  -0.565  -0.958  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.060   2.222   2.720  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.128   3.108   3.953  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.157   2.539   3.269  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.805  -0.495  -0.605  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.209   1.571   0.874  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.010   2.975  -1.214  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.832   1.453  -2.150  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.379   1.757  -1.316  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.883  -0.643  -1.237  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.762  -0.094   0.816  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.339  -1.386   1.641  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.806  -2.272  -0.633  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.665   0.178   2.201  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.882  -2.294   2.255  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.396  -1.267  -1.676  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.467  -2.122  -2.869  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.879  -1.509  -2.129  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.495   1.482  -0.922  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.462   1.856  -2.812  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.823   0.252  -2.601  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.562  -1.806  -2.945  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.941  -1.141  -0.725  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.582   0.902  -0.517  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   35   40                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   31   41                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23   45                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19   46                                             
CONECT   18   17   47   48   49                                             
CONECT   19   17   20   21   50                                             
CONECT   20   19   51                                                       
CONECT   21   19   22   23   52                                             
CONECT   22   21   53                                                       
CONECT   23   21   24   15   54                                             
CONECT   24   23   55                                                       
CONECT   25   13   26   56                                                  
CONECT   26   25   27   57                                                  
CONECT   27   26   28   58                                                  
CONECT   28   27   29   12                                                  
CONECT   29   28   30                                                       
CONECT   30   29    6   10                                                  
CONECT   31    4   32   33   59                                             
CONECT   32   31   60                                                       
CONECT   33   31   34   35   61                                             
CONECT   34   33   62                                                       
CONECT   35   33   36    2   63                                             
CONECT   36   35   64                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    4                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

RDKit          3D

64 68  0  0  0  0  0  0  0  0999 V2000
    6.8286   -1.9873    1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891   -0.8306    0.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9569   -1.2290    0.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -0.1194   -0.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9302    0.6777    0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    1.1375    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    1.9794    2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408    2.4515    3.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    2.1261    2.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    1.3047    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    0.9744    1.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    0.1579    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -0.1652   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    0.3665    0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    0.1653    0.2615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3409    1.3419   -0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143    1.1596   -0.0193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2818    1.9157   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098   -0.2861   -0.2055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5189   -0.3223   -0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758   -1.1904    0.8597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1783   -2.4050    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288   -0.5552    1.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4343   -1.4810    1.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -0.9919   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.4850   -2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.1673   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -0.3318   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0243   -0.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    0.8245    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    0.5733   -1.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3403    0.8908   -2.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -0.2769   -1.8162 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9197   -1.5534   -2.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356   -0.3987   -0.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6334    0.8461   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477   -2.4396    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -2.7698    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   -1.6241    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   -0.0083    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.5652   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.2222    2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    3.1079    3.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    2.5389    3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -0.4951   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2091    1.5712    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0101    2.9746   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319    1.4533   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3791    1.7568   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8833   -0.6430   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7617   -0.0942    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3388   -1.3858    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061   -2.2720   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    0.1784    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819   -2.2939    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -1.2668   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -2.1219   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -1.5087   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    1.4819   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    1.8556   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232    0.2522   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622   -1.8060   -2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415   -1.1407   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819    0.9015   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  4 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  2  1  0
 30  6  1  0
 30 10  1  0
 28 12  1  0
 23 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  4 41  1  6
  7 42  1  0
  8 43  1  0
  9 44  1  0
 15 45  1  6
 17 46  1  1
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  6
 20 51  1  0
 21 52  1  1
 22 53  1  0
 23 54  1  1
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 31 59  1  1
 32 60  1  0
 33 61  1  6
 34 62  1  0
 35 63  1  6
 36 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈N₂O₁₀

Average Mass

504.4920 Da

Monoisotopic Mass

504.17440 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-methyl-6-[(6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenazin-1-yl)oxy]oxane-3,4,5-triol

Traditional Name

(2S,3R,4R,5R,6S)-2-methyl-6-[(6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenazin-1-yl)oxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=CC=CC3=NC4=C(C=CC=C4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)N=C23)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C24H28N2O10/c1-9-17(27)19(29)21(31)23(33-9)35-13-7-3-5-11-15(13)25-12-6-4-8-14(16(12)26-11)36-24-22(32)20(30)18(28)10(2)34-24/h3-10,17-24,27-32H,1-2H3/t9-,10-,17-,18-,19+,20+,21+,22+,23-,24-/m0/s1

InChI Key

HHDAJEKYCDPELA-MQFMLQFSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces	NPAtlas	23317013

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	0.54	ALOGPS
logP	0.011	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-0.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.08 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.32 m³·mol⁻¹	ChemAxon
Polarizability	51.02 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	No	ChemAxon

External Links

NPAtlas ID

NPA016641

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29415770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Solphenazine F (NP0011417)

MOL for NP0011417 (Solphenazine F)

3D MOL for NP0011417 (Solphenazine F)

3D SDF for NP0011417 (Solphenazine F)

3D-SDF for NP0011417 (Solphenazine F)

PDB for NP0011417 (Solphenazine F)

3D PDB for NP0011417 (Solphenazine F)

SMILES for NP0011417 (Solphenazine F)

INCHI for NP0011417 (Solphenazine F)

Structure for NP0011417 (Solphenazine F)

3D Structure for NP0011417 (Solphenazine F)