NP-MRD: Showing NP-Card for (6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate (NP0291302)

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Record Information

Version

1.0

Created at

2022-09-09 22:20:37 UTC

Updated at

2022-09-09 22:20:37 UTC

NP-MRD ID

NP0291302

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate

Description

Mayoside C 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. (6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate is found in Picramnia teapensis. It was first documented in 2004 (PMID: 15043409). Based on a literature review a significant number of articles have been published on Mayoside C (PMID: 36115695) (PMID: 36115694) (PMID: 36115693) (PMID: 36115692).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200202D          

 49 54  0  0  1  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102200202D          

 49 54  0  0  1  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6131   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.0445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4862   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   -1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717   -1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5145   -2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020   -2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -3.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.9630    0.0000 O   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
    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   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  1  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    0.8250    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  1  0  0  0
 34 47  2  0  0  0  0
 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0291302

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[C@](O)([C@@H]3OC(OC(=O)C4=CC=CC=C4)C(O)C(O)C3O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O16/c1-12-7-15-20(17(36)8-12)23(38)21-16(9-14(35)10-18(21)46-31-27(42)24(39)22(37)19(11-34)47-31)33(15,45)29-26(41)25(40)28(43)32(48-29)49-30(44)13-5-3-2-4-6-13/h2-10,19,22,24-29,31-32,34-37,39-43,45H,11H2,1H3/t19-,22-,24+,25?,26?,27-,28?,29-,31-,32?,33+/m1/s1

> <INCHI_KEY>
LONPEFKTZNCYGY-RGSWXRBOSA-N

> <FORMULA>
C33H34O16

> <MOLECULAR_WEIGHT>
686.619

> <EXACT_MASS>
686.184685015

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.94926248343911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-3,4,5-trihydroxy-6-[(9S)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]oxan-2-yl benzoate

> <JCHEM_LOGP>
0.32728759600000124

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.744669492449455

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.607808690312404

> <JCHEM_PKA_STRONGEST_BASIC>
-3.667179041282653

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
162.37720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-3,4,5-trihydroxy-6-[(9S)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.011  -1.950   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.991  -1.950   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.508  -1.682   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.497  -2.862   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.014  -2.595   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.004  -3.774   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.477  -5.221   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.521  -3.507   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.047  -2.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.564  -1.792   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.554  -2.972   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.027  -4.419   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.510  -4.687   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.971  -4.309   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.961  -5.489   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.454  -4.577   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.927  -6.024   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.464  -3.397   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.948  -3.664   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   48                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   11   29                                             
CONECT   10    9                                                            
CONECT   11    9   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   13   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   11   28                                                  
CONECT   28   27                                                            
CONECT   29    9   30   47                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   34   29   48                                                  
CONECT   48   47    6   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₄O₁₆

Average Mass

686.6190 Da

Monoisotopic Mass

686.18469 Da

IUPAC Name

(6R)-3,4,5-trihydroxy-6-[(9S)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]oxan-2-yl benzoate

Traditional Name

(6R)-3,4,5-trihydroxy-6-[(9S)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)C3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[C@](O)([C@@H]3OC(OC(=O)C4=CC=CC=C4)C(O)C(O)C3O)C2=C1

InChI Identifier

InChI=1S/C33H34O16/c1-12-7-15-20(17(36)8-12)23(38)21-16(9-14(35)10-18(21)46-31-27(42)24(39)22(37)19(11-34)47-31)33(15,45)29-26(41)25(40)28(43)32(48-29)49-30(44)13-5-3-2-4-6-13/h2-10,19,22,24-29,31-32,34-37,39-43,45H,11H2,1H3/t19-,22-,24+,25?,26?,27-,28?,29-,31-,32?,33+/m1/s1

InChI Key

LONPEFKTZNCYGY-RGSWXRBOSA-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
Picramnia teapensis	LOTUS Database	35616633

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
Anthracene
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Tertiary alcohol
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Aldehyde
Primary alcohol
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	0.33	ChemAxon
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.38 m³·mol⁻¹	ChemAxon
Polarizability	65.95 Å³	ChemAxon
Number of Rings	6	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

C00037488

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

101717346

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

eBioMedicine: The dynamics of the immune system and gut in the pathophysiology of multiple sclerosis. EBioMedicine. 2022 Sep;83:104273. doi: 10.1016/j.ebiom.2022.104273. [PubMed:36115695 ]
Lundgren S, Keranen M, Wartiovaara-Kautto U, Myllymaki M: Somatic compensation of inherited bone marrow failure. Semin Hematol. 2022 Jul;59(3):167-173. doi: 10.1053/j.seminhematol.2022.07.002. Epub 2022 Aug 3. [PubMed:36115694 ]
Alcedo PE, Gutierrez-Rodrigues F, Patel BA: Somatic mutations in VEXAS Syndrome and Erdheim-Chester disease: Inflammatory myeloid diseases. Semin Hematol. 2022 Jul;59(3):156-166. doi: 10.1053/j.seminhematol.2022.07.003. Epub 2022 Aug 3. [PubMed:36115693 ]
Todisco G, Moura PL, Hellstrom-Lindberg E: Clinical manifestations of clonal hematopoiesis: What has SF3B1-mutant MDS taught us? Semin Hematol. 2022 Jul;59(3):150-155. doi: 10.1053/j.seminhematol.2022.08.002. Epub 2022 Aug 11. [PubMed:36115692 ]
Diaz F, Chai HB, Mi Q, Su BN, Vigo JS, Graham JG, Cabieses F, Farnsworth NR, Cordell GA, Pezzuto JM, Swanson SM, Kinghorn AD: Anthrone and oxanthrone C-glycosides from Picramnia latifolia collected in Peru. J Nat Prod. 2004 Mar;67(3):352-6. doi: 10.1021/np030479j. [PubMed:15043409 ]
LOTUS database [Link]

Showing NP-Card for (6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate (NP0291302)

MOL for NP0291302 ((6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate)

3D MOL for NP0291302 ((6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate)

3D SDF for NP0291302 ((6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate)

3D-SDF for NP0291302 ((6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate)

PDB for NP0291302 ((6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate)

3D PDB for NP0291302 ((6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate)

SMILES for NP0291302 ((6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate)

INCHI for NP0291302 ((6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate)

Structure for NP0291302 ((6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate)

3D Structure for NP0291302 ((6r)-3,4,5-trihydroxy-6-[(9s)-2,5,9-trihydroxy-7-methyl-10-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]oxan-2-yl benzoate)