Np mrd loader

Showing NP-Card for Chrysophanol 8-(6-galloylglucoside) (NP0336137)

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Record Information
Version2.0
Created at2024-09-11 04:54:16 UTC
Updated at2024-09-11 04:54:16 UTC
NP-MRD IDNP0336137
Secondary Accession NumbersNone
Natural Product Identification
Common NameChrysophanol 8-(6-galloylglucoside)
DescriptionChrysophanol 8-(6-galloylglucoside) belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Chrysophanol 8-(6-galloylglucoside) was first documented in 2020 (PMID: 34909058). Based on a literature review very few articles have been published on Chrysophanol 8-(6-galloylglucoside).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336137 (Chrysophanol 8-(6-galloylglucoside))


  Mrv2104 05262307262D          

 41 45  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   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
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  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
   -1.4289   -4.1250    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0  0  0  0
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 40 17  1  0  0  0  0
 40 28  1  0  0  0  0
 41 18  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
Download

3D MOL for NP0336137 (Chrysophanol 8-(6-galloylglucoside))

Download
3D SDF for NP0336137 (Chrysophanol 8-(6-galloylglucoside))

  Mrv2104 05262307262D          

 41 45  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   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
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  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
   -1.4289   -4.1250    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
    0.7145   -1.2375    0.0000 C   0  0  0  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   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   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   -2.8875    0.0000 C   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
   -0.7145   -6.1875    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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   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   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  4  2  0  0  0  0
 18  9  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 12  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 11  1  0  0  0  0
 28 26  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  2  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  2  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  2  0  0  0  0
 39  9  1  0  0  0  0
 39 27  1  0  0  0  0
 40 17  1  0  0  0  0
 40 28  1  0  0  0  0
 41 18  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3

> <INCHI_KEY>
KBGOIDOUXFNKHS-UHFFFAOYNA-N

> <FORMULA>
C28H24O13

> <MOLECULAR_WEIGHT>
568.487

> <EXACT_MASS>
568.121690833

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
54.835553599374244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
2.791532610999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.510790968098021

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.889632399811278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110485951572

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999993

> <JCHEM_REFRACTIVITY>
138.06309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336137 (Chrysophanol 8-(6-galloylglucoside))
Download
PDB for NP0336137 (Chrysophanol 8-(6-galloylglucoside))
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -14.630   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      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2   12                                                       
CONECT    4    2   17                                                       
CONECT    5   10   13                                                       
CONECT    6   10   14                                                       
CONECT    7   11   15                                                       
CONECT    8   11   16                                                       
CONECT    9   18   39                                                       
CONECT   10    1    5    6                                                  
CONECT   11    7    8   27                                                  
CONECT   12    3   20   21                                                  
CONECT   13    5   19   21                                                  
CONECT   14    6   19   29                                                  
CONECT   15    7   22   30                                                  
CONECT   16    8   22   31                                                  
CONECT   17    4   20   40                                                  
CONECT   18    9   23   41                                                  
CONECT   19   13   14   24                                                  
CONECT   20   12   17   24                                                  
CONECT   21   12   13   32                                                  
CONECT   22   15   16   33                                                  
CONECT   23   18   25   34                                                  
CONECT   24   19   20   35                                                  
CONECT   25   23   26   36                                                  
CONECT   26   25   28   37                                                  
CONECT   27   11   38   39                                                  
CONECT   28   26   40   41                                                  
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39    9   27                                                       
CONECT   40   17   28                                                       
CONECT   41   18   28                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

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3D PDB for NP0336137 (Chrysophanol 8-(6-galloylglucoside))
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SMILES for NP0336137 (Chrysophanol 8-(6-galloylglucoside))
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)C2=O
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INCHI for NP0336137 (Chrysophanol 8-(6-galloylglucoside))
InChI=1/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3
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SynonymsNot Available
Chemical FormulaC28H24O13
Average Mass568.4870 Da
Monoisotopic Mass568.12169 Da
IUPAC Name{3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate
Traditional Name{3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate
CAS Registry NumberNot Available
SMILES
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)C2=O
InChI Identifier
InChI=1/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3
InChI KeyKBGOIDOUXFNKHS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassAnthracenes  
Sub ClassAnthraquinones  
Direct ParentAnthraquinones  
Alternative Parents
Substituents
  • Anthraquinone
    • 

  • 9,10-anthraquinone
    • 

  • Phenolic glycoside
    • 

  • Galloyl ester
    • 

  • Gallic acid or derivatives
    • 

  • P-hydroxybenzoic acid ester
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-hydroxybenzoic acid alkyl ester
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Benzoate ester
    • 

  • Benzenetriol
    • 

  • Benzoic acid or derivatives
    • 

  • Pyrogallol derivative
    • 

  • Benzoyl
    • 

  • Aryl ketone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Vinylogous acid
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.79ChemAxon
pKa (Strongest Acidic)7.89ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area220.51 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity138.06 m³·mol⁻¹ChemAxon
Polarizability54.84 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Alamri MA, Altharawi A, Alabbas AB, Alossaimi MA, Alqahtani SM: Structure-based virtual screening and molecular dynamics of phytochemicals derived from Saudi medicinal plants to identify potential COVID-19 therapeutics. Arab J Chem. 2020 Sep;13(9):7224-7234. doi: 10.1016/j.arabjc.2020.08.004. Epub 2020 Aug 9. [PubMed:34909058  ]