NP-MRD: Showing NP-Card for N99-596 B (NP0006216)

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Record Information

Version

2.0

Created at

2020-12-09 03:14:52 UTC

Updated at

2021-07-15 16:54:09 UTC

NP-MRD ID

NP0006216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N99-596 B

Provided By

NPAtlas

Description

N99-596 B is found in Streptomyces. N99-596 B was first documented in 2005 (PMID: 16466028). Based on a literature review very few articles have been published on 5,7-dihydroxy-3-{4-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4H-chromen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

 51 54  0  0  0  0            999 V2000
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    5.0469   -0.9130   -0.5385 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118263D          

 51 54  0  0  0  0            999 V2000
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    3.8238    1.3689   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    2.9695    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    0.7585   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -0.4320   -2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30  2  1  0  0  0  0
 24  6  1  0  0  0  0
 20  9  1  0  0  0  0
 19 12  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  6  0  0  0
  4 36  1  1  0  0  0
  7 37  1  0  0  0  0
 10 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  1  0  0  0
 27 47  1  0  0  0  0
 28 48  1  6  0  0  0
 29 49  1  0  0  0  0
 30 50  1  1  0  0  0
 31 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(=C([H])OC2=C1[H])C1=C([H])C([H])=C(O[H])C(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-8-17(25)19(27)20(28)21(30-8)31-14-4-9(2-3-12(14)23)11-7-29-15-6-10(22)5-13(24)16(15)18(11)26/h2-8,17,19-25,27-28H,1H3/t8-,17-,19+,20-,21-/m1/s1

> <INCHI_KEY>
ICQLDHOIVGFXDK-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.381

> <EXACT_MASS>
432.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35684297038857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-hydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.5521489413333336

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.119153644501335

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.546760046904739

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003788294306

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
104.26450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-(4-hydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.6451   -1.3629    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -0.9130   -0.5385 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6697   -1.0047   -0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -0.2033    0.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6803   -0.2317    0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -0.6796    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -0.5439    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -0.9541    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -0.7911    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -1.7939    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -1.6125    0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -0.5017   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9658   -0.4251   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3610    0.7396   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6480    0.8600   -2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5114    1.8009   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918    1.7403   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816    2.8069   -1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944    0.5575   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    0.4081   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.3135   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -1.5432    2.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.6945    2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.2637    2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -1.4457    2.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    1.2040    0.3798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5321    2.0791    0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    1.4867   -0.8526 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9370    2.7752   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479    0.4633   -0.9078 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2102    0.4802   -2.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -1.8050    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -0.5604    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -2.1966    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211   -1.6092   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -0.6398    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -0.0809   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   -2.7294    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253   -1.3001   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7944    0.5986   -3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8018    2.7373   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    2.9892   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -1.8729    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -2.1546    3.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -1.8757    3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.3287    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    2.7551   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    1.3689   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    2.9695    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    0.7585   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -0.4320   -2.5156 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 24  6  1  0
 20  9  1  0
 19 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  4 36  1  1
  7 37  1  0
 10 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  1
 27 47  1  0
 28 48  1  6
 29 49  1  0
 30 50  1  1
 31 51  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       5.645  -1.363   0.775  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.047  -0.913  -0.539  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.670  -1.005  -0.571  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.027  -0.203   0.395  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.680  -0.232   0.232  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.664  -0.680   0.988  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.665  -0.544   0.489  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.778  -0.954   1.152  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.123  -0.791   0.593  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.065  -1.794   0.623  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.262  -1.613   0.112  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.665  -0.502  -0.456  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.966  -0.425  -0.966  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.361   0.740  -1.551  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.648   0.860  -2.072  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.511   1.801  -1.636  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.192   1.740  -1.125  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.382   2.807  -1.228  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.794   0.558  -0.533  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.510   0.408  -0.002  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.666   1.313  -0.031  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.592  -1.543   2.398  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.333  -1.694   2.918  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.808  -1.264   2.218  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.053  -1.446   2.799  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.609   1.204   0.380  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.532   2.079   0.498  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.429   1.487  -0.853  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.937   2.775  -0.826  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.548   0.463  -0.908  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.210   0.480  -2.134  0.00  0.00           O+0
HETATM   32  H   UNK     0       6.641  -1.805   0.565  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.689  -0.560   1.532  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.984  -2.197   1.142  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.421  -1.609  -1.317  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.347  -0.640   1.351  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.765  -0.081  -0.484  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.781  -2.729   1.080  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.625  -1.300  -0.880  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.794   0.599  -3.056  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.802   2.737  -2.096  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.485   2.989  -0.965  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.477  -1.873   2.932  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.166  -2.155   3.895  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.128  -1.876   3.698  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.236   1.329   1.266  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.529   2.755  -0.247  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.824   1.369  -1.753  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.322   2.970   0.063  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.287   0.759  -0.137  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.141  -0.432  -2.516  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   30   35                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   26   36                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   40                                                       
CONECT   16   14   17   41                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   42                                                       
CONECT   19   17   20   12                                                  
CONECT   20   19   21    9                                                  
CONECT   21   20                                                            
CONECT   22    8   23   43                                                  
CONECT   23   22   24   44                                                  
CONECT   24   23   25    6                                                  
CONECT   25   24   45                                                       
CONECT   26    4   27   28   46                                             
CONECT   27   26   47                                                       
CONECT   28   26   29   30   48                                             
CONECT   29   28   49                                                       
CONECT   30   28   31    2   50                                             
CONECT   31   30   51                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    4                                                            
CONECT   37    7                                                            
CONECT   38   10                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   18                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
    5.6451   -1.3629    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -0.9130   -0.5385 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6697   -1.0047   -0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -0.2033    0.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6803   -0.2317    0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -0.6796    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -0.5439    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -0.9541    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -0.7911    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -1.7939    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -1.6125    0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -0.5017   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9658   -0.4251   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3610    0.7396   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6480    0.8600   -2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5114    1.8009   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918    1.7403   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816    2.8069   -1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944    0.5575   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    0.4081   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.3135   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -1.5432    2.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.6945    2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.2637    2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -1.4457    2.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    1.2040    0.3798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5321    2.0791    0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    1.4867   -0.8526 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9370    2.7752   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479    0.4633   -0.9078 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2102    0.4802   -2.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -1.8050    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -0.5604    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -2.1966    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211   -1.6092   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -0.6398    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -0.0809   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   -2.7294    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253   -1.3001   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7944    0.5986   -3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8018    2.7373   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    2.9892   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -1.8729    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -2.1546    3.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -1.8757    3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.3287    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    2.7551   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    1.3689   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    2.9695    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    0.7585   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -0.4320   -2.5156 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 24  6  1  0
 20  9  1  0
 19 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  4 36  1  1
  7 37  1  0
 10 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  1
 27 47  1  0
 28 48  1  6
 29 49  1  0
 30 50  1  1
 31 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5,7,4'-Trihydroxyisoflavone 3'-O-alpha-L-rhamnopyranoside	MeSH

Chemical Formula

C₂₁H₂₀O₁₀

Average Mass

432.3810 Da

Monoisotopic Mass

432.10565 Da

IUPAC Name

5,7-dihydroxy-3-(4-hydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-3-(4-hydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=C(O)C=CC(=C2)C2=COC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O10/c1-8-17(25)19(27)20(28)21(30-8)31-14-4-9(2-3-12(14)23)11-7-29-15-6-10(22)5-13(24)16(15)18(11)26/h2-8,17,19-25,27-28H,1H3

InChI Key

ICQLDHOIVGFXDK-UHFFFAOYSA-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	16466028

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	1.33	ALOGPS
logP	1.55	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.55	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.26 m³·mol⁻¹	ChemAxon
Polarizability	42.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005325

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dong Y, Yang J, Ren X, Zhang H, He J: New aldose reductase inhibitors N99-596 A and B from Streptomyces. J Antibiot (Tokyo). 2005 Nov;58(11):737-9. doi: 10.1038/ja.2005.100. [PubMed:16466028 ]

Showing NP-Card for N99-596 B (NP0006216)

MOL for NP0006216 (N99-596 B)

3D MOL for NP0006216 (N99-596 B)

3D SDF for NP0006216 (N99-596 B)

3D-SDF for NP0006216 (N99-596 B)

PDB for NP0006216 (N99-596 B)

3D PDB for NP0006216 (N99-596 B)

SMILES for NP0006216 (N99-596 B)

INCHI for NP0006216 (N99-596 B)

Structure for NP0006216 (N99-596 B)

3D Structure for NP0006216 (N99-596 B)