NP-MRD: Showing NP-Card for {5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid (NP0261877)

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Record Information

Version

1.0

Created at

2022-09-08 04:27:00 UTC

Updated at

2022-09-08 04:27:00 UTC

NP-MRD ID

NP0261877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid

Description

SCHEMBL5058977 belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. {5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid is found in Morella rubra. Based on a literature review very few articles have been published on SCHEMBL5058977.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206272D          

 38 41  0  0  1  0            999 V2000
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 30 38  1  0  0  0  0
M  END

     RDKit          3D

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   -2.4290    2.3511   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    3.6202   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    4.7504   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    4.6581   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    5.9373   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    5.9746   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    7.1856   -1.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    4.8435   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    3.6470   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    2.4666   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.3775    0.4503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8154    0.3677    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    0.8026    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -0.0551    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901    0.3955    1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -1.3985    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -2.2993    1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5969   -3.2437    0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -3.8140   -1.0919 S   0  0  0  0  0  6  0  0  0  0  0  0
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    1.9499   -4.7117   -1.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1542   -1.9269    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -2.8734    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -2.8741    2.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4245   -4.7429    1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -3.7816   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -4.7254   -1.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -2.8099   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    0.9282   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    5.5089   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585    6.8462   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    7.2739   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    4.8374   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    1.8679    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    1.8480    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    1.3624    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378   -1.9398    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032   -4.3422   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -1.4129    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -1.1892    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -3.5975    3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4049   -4.7582   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 11  1  0
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 10  8  1  0
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 29 17  1  0
 14  7  1  0
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 12 42  1  0
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  4 39  1  6
 31 50  1  0
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 38 54  1  0
 16 44  1  1
 13 43  1  0
 18 45  1  0
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 28 48  1  0
 29 49  1  0
M  END


  Mrv1652309082206272D          

 38 41  0  0  1  0            999 V2000
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 30  1  0  0  0  0
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 30 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(O)=C2C(=O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O15S/c23-9-5-10(24)16-14(6-9)35-20(7-1-13(27)18(29)15(4-7)37-38(32,33)34)21(19(16)30)36-22(31)8-2-11(25)17(28)12(26)3-8/h1-6,20-21,23-29H,(H,32,33,34)/t20-,21+/m1/s1

> <INCHI_KEY>
NIOPKCMFVWJHLB-RTWAWAEBSA-N

> <FORMULA>
C22H16O15S

> <MOLECULAR_WEIGHT>
552.42

> <EXACT_MASS>
552.020990989

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.56832857293834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[(2R,3R)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
3.272109483666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.57499871956163

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6300073688359324

> <JCHEM_PKA_STRONGEST_BASIC>
-4.733473777393169

> <JCHEM_POLAR_SURFACE_AREA>
257.80999999999995

> <JCHEM_REFRACTIVITY>
122.34629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(2R,3R)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      -4.001  -0.770   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.541  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.461  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    4   17                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   23   17                                                       
CONECT   30    2   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   30                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₆O₁₅S

Average Mass

552.4200 Da

Monoisotopic Mass

552.02099 Da

IUPAC Name

{5-[(2R,3R)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid

Traditional Name

{5-[(2R,3R)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C2C(=O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C22H16O15S/c23-9-5-10(24)16-14(6-9)35-20(7-1-13(27)18(29)15(4-7)37-38(32,33)34)21(19(16)30)36-22(31)8-2-11(25)17(28)12(26)3-8/h1-6,20-21,23-29H,(H,32,33,34)/t20-,21+/m1/s1

InChI Key

NIOPKCMFVWJHLB-RTWAWAEBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Morella rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Epigallocatechin
Flavanone
Flavanonol
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Chromone
P-hydroxybenzoic acid alkyl ester
Phenylsulfate
Benzoate ester
Arylsulfate
Chromane
Benzopyran
1-benzopyran
Benzoic acid or derivatives
Benzenetriol
Pyrogallol derivative
Catechol
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Sulfate-ester
Sulfuric acid ester
Benzenoid
Sulfuric acid monoester
Monocyclic benzene moiety
Vinylogous acid
Organic sulfuric acid or derivatives
Carboxylic acid ester
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	3.27	ChemAxon
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	257.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.35 m³·mol⁻¹	ChemAxon
Polarizability	48.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21721876

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid (NP0261877)

MOL for NP0261877 ({5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid)

3D MOL for NP0261877 ({5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid)

3D SDF for NP0261877 ({5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid)

3D-SDF for NP0261877 ({5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid)

PDB for NP0261877 ({5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid)

3D PDB for NP0261877 ({5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid)

SMILES for NP0261877 ({5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid)

INCHI for NP0261877 ({5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid)

Structure for NP0261877 ({5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid)

3D Structure for NP0261877 ({5-[(2r,3r)-5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid)