NP-MRD: Showing NP-Card for 2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid (NP0312649)

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Record Information

Version

2.0

Created at

2022-09-11 09:36:57 UTC

Updated at

2022-09-11 09:36:57 UTC

NP-MRD ID

NP0312649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid

Description

2-Hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-1,2,3,6-tetrahydropyridine-3-carboximidic acid belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid is found in Acalypha indica. 2-Hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-1,2,3,6-tetrahydropyridine-3-carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161515172D          

 25 26  0  0  0  0            999 V2000
    1.3189   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -0.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -3.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -2.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -1.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -0.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -0.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -1.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -0.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    1.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    1.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -0.0966    0.0000 N   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  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  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -1.9394    3.2028   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    2.0954   -0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    0.7772   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    0.5096   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -0.7995   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -1.0948   -2.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -1.8129   -0.7257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -3.2043   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -1.3129    0.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4271   -0.7454    1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -0.2399    0.6123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0129   -0.8809    0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -0.0685    0.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9295   -0.4103    1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.9407    1.0994 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8320   -1.2835    2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    0.1343    0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2459   -0.1813    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.1950   -1.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4913    1.4605   -1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.1217   -0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1233    0.6822   -1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    0.3231    2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    1.0333    2.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.1751    2.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    4.1310   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    3.1259    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    3.2099   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    1.2926   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -3.4731   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -3.7844   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -3.5414   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -2.1568    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798   -0.3202    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    0.9759    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -1.8144    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -0.5072    2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    1.1275    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    0.3540    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.5406   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    1.4161   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -1.1755   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    1.6113   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    2.0484    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.5290    3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 23 25  2  0
 11  3  1  0
 21 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  1
 10 34  1  0
 13 35  1  1
 15 36  1  6
 16 37  1  0
 17 38  1  1
 18 39  1  0
 19 40  1  6
 20 41  1  0
 21 42  1  6
 22 43  1  0
 24 44  1  0
 24 45  1  0
M  END


  Mrv1533004161515172D          

 25 26  0  0  0  0            999 V2000
    1.3189   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -0.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -3.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -2.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -1.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -0.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -0.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -1.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -0.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    1.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    1.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -0.0966    0.0000 N   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  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  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)N(C)C(O)C1(OC1OC(O)C(O)C(O)C1O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O10/c1-15-5(16)3-4(23-2)13(11(14)21,12(15)22)25-10-8(19)6(17)7(18)9(20)24-10/h3,6-10,12,17-20,22H,1-2H3,(H2,14,21)

> <INCHI_KEY>
CVFJGIAXQXTQLB-UHFFFAOYSA-N

> <FORMULA>
C13H20N2O10

> <MOLECULAR_WEIGHT>
364.307

> <EXACT_MASS>
364.111794852

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.278852038590216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-1,2,3,6-tetrahydropyridine-3-carboxamide

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-4.360317478

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.870156171514989

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.149158707438074

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2580961058104143

> <JCHEM_POLAR_SURFACE_AREA>
192.24

> <JCHEM_REFRACTIVITY>
77.15709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2H-pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.462  -2.364   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.128  -1.594   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.205  -2.364   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.205  -3.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.539  -4.674   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.539  -6.214   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -2.873  -3.904   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.206  -4.674   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.873  -2.364   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.379  -2.044   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.539  -1.594   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.262  -0.234   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.801  -0.180   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.617  -1.486   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.156  -1.433   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.972  -2.739   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.879  -0.073   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.418  -0.019   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.063   1.233   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.786   2.593   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.524   1.179   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.708   2.485   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.816  -0.234   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.632   1.072   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       0.723  -0.180   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    3   12   23                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13   22                                                  
CONECT   22   21                                                            
CONECT   23   11   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-1,2,3,6-tetrahydropyridine-3-carboximidate	Generator

Chemical Formula

C₁₃H₂₀N₂O₁₀

Average Mass

364.3070 Da

Monoisotopic Mass

364.11179 Da

IUPAC Name

2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-1,2,3,6-tetrahydropyridine-3-carboxamide

Traditional Name

2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2H-pyridine-3-carboxamide

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)N(C)C(O)C1(OC1OC(O)C(O)C(O)C1O)C(N)=O

InChI Identifier

InChI=1S/C13H20N2O10/c1-15-5(16)3-4(23-2)13(11(14)21,12(15)22)25-10-8(19)6(17)7(18)9(20)24-10/h3,6-10,12,17-20,22H,1-2H3,(H2,14,21)

InChI Key

CVFJGIAXQXTQLB-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
Acalypha indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Hydropyridine
Monosaccharide
Oxane
Tertiary carboxylic acid amide
Vinylogous ester
Secondary alcohol
Lactam
Carboxamide group
Hemiacetal
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Azacycle
Alkanolamine
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-4.4	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Acidic)	11.15	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.16 m³·mol⁻¹	ChemAxon
Polarizability	32.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid (NP0312649)

MOL for NP0312649 (2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid)

3D MOL for NP0312649 (2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid)

3D SDF for NP0312649 (2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid)

3D-SDF for NP0312649 (2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid)

PDB for NP0312649 (2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid)

3D PDB for NP0312649 (2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid)

SMILES for NP0312649 (2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid)

INCHI for NP0312649 (2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid)

Structure for NP0312649 (2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid)

3D Structure for NP0312649 (2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2h-pyridine-3-carboximidic acid)