NP-MRD: Showing NP-Card for Isotorachrysone-6-O-α-D-ribofuranoside (NP0008085)

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Record Information

Version

2.0

Created at

2020-12-09 05:43:14 UTC

Updated at

2021-07-15 16:59:23 UTC

NP-MRD ID

NP0008085

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isotorachrysone-6-O-α-D-ribofuranoside

Provided By

NPAtlas

Description

CHEMBL573586 belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Isotorachrysone-6-O-α-D-ribofuranoside is found in Aspergillus glaucus. Based on a literature review very few articles have been published on CHEMBL573586.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106073D          

 49 51  0  0  0  0            999 V2000
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    1.5014   -1.5862    1.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1071   -0.2625   -0.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.1620   -0.4344    0.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0234   -0.9752    1.8401 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106073D          

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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27  3  1  0  0  0  0
 14  7  1  0  0  0  0
 27 17  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  4 31  1  0  0  0  0
  7 32  1  1  0  0  0
  9 33  1  1  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  1  0  0  0
 13 38  1  0  0  0  0
 14 39  1  6  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008085

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(OC([H])([H])[H])=C([H])C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=C([H])C2=C([H])C(=C1C(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O8/c1-8-4-10-5-11(26-19-18(24)16(22)13(7-20)27-19)6-12(25-3)15(10)17(23)14(8)9(2)21/h4-6,13,16,18-20,22-24H,7H2,1-3H3/t13-,16-,18-,19+/m1/s1

> <INCHI_KEY>
AVYRWRRYPRHDJL-AZFSHXRASA-N

> <FORMULA>
C19H22O8

> <MOLECULAR_WEIGHT>
378.377

> <EXACT_MASS>
378.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25644452299747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6-{[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.281256420333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.264855530909255

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.608300098585437

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152388937816

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
94.55909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-{[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.6205   -2.4925    2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -1.5862    1.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.5993    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -0.4936    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    0.4507   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    0.5215   -0.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -0.2625   -0.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1533    0.5029    0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -0.4344    0.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0234   -0.9752    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    0.1434    2.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643   -1.4748   -0.6330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1780   -1.5926   -1.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.9264   -1.4686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3226    0.0545   -2.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    1.3288   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    1.2173   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    2.0931   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    2.0589   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    3.0392   -1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    1.0836   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    1.0473    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    0.1397    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    1.9188   -0.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.1838    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -0.7970    1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.2827    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -3.2685    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -1.9744    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -2.9581    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -1.2004    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.0586    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    0.0852    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013   -1.3545    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -1.7699    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0309    0.5527    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072   -2.4645   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915   -1.6013   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521   -1.7511   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198    0.8424   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    2.0717   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    2.8452   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    3.7128   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    2.5723   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    3.6925   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483    0.4285    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -0.9250    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0464    0.2531    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -1.1617    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
 27  3  1  0
 14  7  1  0
 27 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  1
  9 33  1  1
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  1
 13 38  1  0
 14 39  1  6
 15 40  1  0
 16 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 26 49  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       0.621  -2.493   2.182  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.501  -1.586   1.583  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.081  -0.599   0.689  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.256  -0.494   0.366  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.733   0.451  -0.503  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.072   0.522  -0.797  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.107  -0.263  -0.327  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.153   0.503   0.240  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.162  -0.434   0.433  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.023  -0.975   1.840  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.165   0.143   2.694  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.064  -1.475  -0.633  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.178  -1.593  -1.427  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.897  -0.926  -1.469  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.323   0.055  -2.332  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.159   1.329  -1.076  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.502   1.217  -0.747  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.376   2.093  -1.321  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.721   2.059  -1.057  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.605   3.039  -1.716  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.191   1.084  -0.163  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.604   1.047   0.116  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.337   0.140   0.999  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.350   1.919  -0.478  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.330   0.184   0.434  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.635  -0.797   1.303  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.965   0.283   0.111  0.00  0.00           C+0
HETATM   28  H   UNK     0       1.242  -3.268   2.694  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.026  -1.974   2.927  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.035  -2.958   1.417  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.911  -1.200   0.839  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.862  -1.059   0.377  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.140   0.085   0.294  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.001  -1.355   2.035  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.739  -1.770   2.077  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.031   0.553   2.447  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.707  -2.465  -0.240  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.891  -1.601  -2.369  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.352  -1.751  -1.921  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.720   0.842  -2.374  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.197   2.072  -1.756  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.985   2.845  -2.015  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.047   3.713  -0.956  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.348   2.572  -2.402  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.975   3.692  -2.371  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.448   0.429   0.963  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.310  -0.925   0.691  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.046   0.253   2.064  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.369  -1.162   1.735  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14   32                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   12   33                                             
CONECT   10    9   11   34   35                                             
CONECT   11   10   36                                                       
CONECT   12    9   13   14   37                                             
CONECT   13   12   38                                                       
CONECT   14   12   15    7   39                                             
CONECT   15   14   40                                                       
CONECT   16    5   17   41                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19   42                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   43   44   45                                             
CONECT   21   19   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   46   47   48                                             
CONECT   24   22                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25   49                                                       
CONECT   27   25    3   17                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   26                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
    0.6205   -2.4925    2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -1.5862    1.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.5993    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -0.4936    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    0.4507   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    0.5215   -0.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -0.2625   -0.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1533    0.5029    0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -0.4344    0.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0234   -0.9752    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    0.1434    2.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643   -1.4748   -0.6330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1780   -1.5926   -1.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.9264   -1.4686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3226    0.0545   -2.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    1.3288   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    1.2173   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    2.0931   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    2.0589   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    3.0392   -1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    1.0836   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    1.0473    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    0.1397    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    1.9188   -0.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.1838    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -0.7970    1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.2827    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -3.2685    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -1.9744    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -2.9581    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -1.2004    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.0586    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    0.0852    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013   -1.3545    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -1.7699    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0309    0.5527    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072   -2.4645   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915   -1.6013   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521   -1.7511   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198    0.8424   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    2.0717   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    2.8452   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    3.7128   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    2.5723   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    3.6925   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483    0.4285    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -0.9250    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0464    0.2531    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -1.1617    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
 27  3  1  0
 14  7  1  0
 27 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  1
  9 33  1  1
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  1
 13 38  1  0
 14 39  1  6
 15 40  1  0
 16 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 26 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₈

Average Mass

378.3770 Da

Monoisotopic Mass

378.13147 Da

IUPAC Name

1-(6-{[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl)ethan-1-one

Traditional Name

1-(6-{[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl)ethanone

CAS Registry Number

Not Available

SMILES

COC1=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)=CC2=CC(C)=C(C(C)=O)C(O)=C12

InChI Identifier

InChI=1S/C19H22O8/c1-8-4-10-5-11(26-19-18(24)16(22)13(7-20)27-19)6-12(25-3)15(10)17(23)14(8)9(2)21/h4-6,13,16,18-20,22-24H,7H2,1-3H3/t13-,16-,18-,19+/m1/s1

InChI Key

AVYRWRRYPRHDJL-AZFSHXRASA-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
Aspergillus glaucus	NPAtlas	18986198

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-naphthol
O-glycosyl compound
Naphthalene
Pentose monosaccharide
Acetophenone
Anisole
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monosaccharide
Benzenoid
Vinylogous acid
Oxolane
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Aldehyde
Alcohol
Primary alcohol
Organic oxide
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	1	ALOGPS
logP	1.28	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.56 m³·mol⁻¹	ChemAxon
Polarizability	39.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013469

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24637055

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25157274

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Isotorachrysone-6-O-α-D-ribofuranoside (NP0008085)

MOL for NP0008085 (Isotorachrysone-6-O-α-D-ribofuranoside)

3D MOL for NP0008085 (Isotorachrysone-6-O-α-D-ribofuranoside)

3D SDF for NP0008085 (Isotorachrysone-6-O-α-D-ribofuranoside)

3D-SDF for NP0008085 (Isotorachrysone-6-O-α-D-ribofuranoside)

PDB for NP0008085 (Isotorachrysone-6-O-α-D-ribofuranoside)

3D PDB for NP0008085 (Isotorachrysone-6-O-α-D-ribofuranoside)

SMILES for NP0008085 (Isotorachrysone-6-O-α-D-ribofuranoside)

INCHI for NP0008085 (Isotorachrysone-6-O-α-D-ribofuranoside)

Structure for NP0008085 (Isotorachrysone-6-O-α-D-ribofuranoside)

3D Structure for NP0008085 (Isotorachrysone-6-O-α-D-ribofuranoside)