NP-MRD: Showing NP-Card for 6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione (NP0186088)

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Record Information

Version

2.0

Created at

2022-09-04 01:47:04 UTC

Updated at

2022-09-04 01:47:04 UTC

NP-MRD ID

NP0186088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione

Description

6,15,24,25,26-Pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]Heptacosa-10,12,14,16-tetraene-9,20-dione belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. 6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione is found in Polygala arillata. 6,15,24,25,26-Pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]Heptacosa-10,12,14,16-tetraene-9,20-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515412D          

 53 58  0  0  0  0            999 V2000
    4.8546    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    0.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -0.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    1.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5817   -4.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656   -3.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  5 12  1  0  0  0  0
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 33 35  1  0  0  0  0
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 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

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 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
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 27 28  1  0
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 29 30  1  0
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 46 47  1  0
 52  3  1  0
  7  6  1  0
 30 23  1  0
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  7  8  1  0
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  4 57  1  0
 48 89  1  0
 51 90  1  0
 51 91  1  0
 51 92  1  0
 53 93  1  0
  6 58  1  6
 41 82  1  6
 18 67  1  0
  9 59  1  0
 12 60  1  0
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 17 64  1  0
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 23 68  1  1
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 27 72  1  0
 27 73  1  0
 28 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 34 78  1  6
 36 79  1  1
 37 80  1  0
 37 81  1  0
 42 83  1  1
 43 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  1
 47 88  1  0
M  END


  Mrv1533004251515412D          

 53 58  0  0  0  0            999 V2000
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    6.7896   -6.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -5.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -6.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630   -4.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -4.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656   -3.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -3.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -4.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -4.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -5.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -2.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -1.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2313   -4.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017   -4.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621   -3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5745   -3.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806   -2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115   -1.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  2  0  0  0  0
 12 47  1  0  0  0  0
 37 47  1  0  0  0  0
 20 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1C2C(=CC3=CC(OC)=C(O)C(OC)=C13)C(=O)OC1C(O)C(CO)OC1(CO)OC1OC(COC2=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O19/c1-45-15-7-13(8-16(46-2)23(15)37)20-21-12(6-17(47-3)25(39)29(21)48-4)5-14-22(20)32(44)49-10-19-24(38)27(41)28(42)33(50-19)53-34(11-36)30(51-31(14)43)26(40)18(9-35)52-34/h5-8,18-20,22,24,26-28,30,33,35-42H,9-11H2,1-4H3

> <INCHI_KEY>
OCVFJQNGAYADOC-UHFFFAOYSA-N

> <FORMULA>
C34H40O19

> <MOLECULAR_WEIGHT>
752.675

> <EXACT_MASS>
752.216379068

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
72.35118575785776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12,14,16-tetraene-9,20-dione

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.9794752686666673

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.562472180940418

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.948512174211144

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532570328396

> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995

> <JCHEM_REFRACTIVITY>
173.14380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12,14,16-tetraene-9,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       9.062   2.434   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.363   0.924   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.205  -0.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.506  -1.602   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.349  -2.618   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.890  -2.124   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.589  -0.613   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.131  -0.119   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.830   1.392   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.747   0.402   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.446   1.913   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.650  -4.128   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.108  -4.623   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.266  -3.607   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.932  -2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.884  -4.079   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.298  -3.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.314  -4.628   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.527  -5.952   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.784  -7.617   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.017  -8.440   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.168  -8.138   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.183  -8.406   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.709 -10.316   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.492  -8.925   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.153 -10.427   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.169 -11.585   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.674 -13.043   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.619 -10.569   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.832 -11.892   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.011  -9.154   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.552  -8.659   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.962  -6.563   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.504  -6.069   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.409  -6.133   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.252  -7.149   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.793  -6.655   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.636  -7.670   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.177  -7.176   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.020  -8.192   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.321  -9.702   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.876  -5.665   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.418  -5.171   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.034  -4.650   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.733  -3.139   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.274  -2.645   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.492  -5.144   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.365  -7.523   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.056  -8.899   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      16.356  -6.344   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.872  -6.613   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.831  -4.897   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.821  -3.718   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   47                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   52                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   48                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25   31                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   13   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   47                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   12   37                                                  
CONECT   48   20   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   18   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀O₁₉

Average Mass

752.6750 Da

Monoisotopic Mass

752.21638 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1C2C(=CC3=CC(OC)=C(O)C(OC)=C13)C(=O)OC1C(O)C(CO)OC1(CO)OC1OC(COC2=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H40O19/c1-45-15-7-13(8-16(46-2)23(15)37)20-21-12(6-17(47-3)25(39)29(21)48-4)5-14-22(20)32(44)49-10-19-24(38)27(41)28(42)33(50-19)53-34(11-36)30(51-31(14)43)26(40)18(9-35)52-34/h5-8,18-20,22,24,26-28,30,33,35-42H,9-11H2,1-4H3

InChI Key

OCVFJQNGAYADOC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
Polygala arillata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Dihydroindole
Indole or derivatives
Indole
Coumaran
Secondary aliphatic/aromatic amine
Aralkylamine
Benzenoid
Substituted pyrrole
Aryl halide
Aryl chloride
Heteroaromatic compound
Pyrrole
Oxazole
Azole
Carboxamide group
Secondary carboxylic acid amide
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Organohalogen compound
Primary aliphatic amine
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary amine
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	0.25	ALOGPS
logP	-0.98	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	279.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	173.14 m³·mol⁻¹	ChemAxon
Polarizability	72.35 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

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

73800209

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione (NP0186088)

MOL for NP0186088 (6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

3D MOL for NP0186088 (6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

3D SDF for NP0186088 (6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

3D-SDF for NP0186088 (6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

PDB for NP0186088 (6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

3D PDB for NP0186088 (6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

SMILES for NP0186088 (6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

INCHI for NP0186088 (6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

Structure for NP0186088 (6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

3D Structure for NP0186088 (6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)