NP-MRD: Showing NP-Card for Chebulic acid (NP0137805)

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Record Information

Version

2.0

Created at

2022-05-31 16:34:22 UTC

Updated at

2022-05-31 16:34:22 UTC

NP-MRD ID

NP0137805

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chebulic acid

Description

Chebulic acid, also known as chebulate, belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Chebulic acid is found in Phyllanthus emblica, Terminalia chebula and Terminalia citrina. Chebulic acid was first documented in 2021 (PMID: 34509045). Based on a literature review a small amount of articles have been published on Chebulic acid (PMID: 35146638) (PMID: 34091181) (PMID: 33561764) (PMID: 33465446).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218342D          

 28 29  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.2308   -0.0900    1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.8404    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -2.2057    1.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466   -0.2689    1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.4070    0.2712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0957   -0.6524   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -0.5447   -1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -1.8060   -0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    1.1476   -0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6922    0.2943   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -0.2036   -1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -1.0180   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -1.3498   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -2.1742   -0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.8578    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -1.1647    2.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -0.0475    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.4348    2.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.1495   -2.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -0.3175   -3.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    1.0217   -2.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.9161   -1.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3300    3.0094   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    3.0982   -2.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    3.9720   -0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -2.8455    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    0.4830    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -1.1245    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.0891    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -2.2391   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.9093    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218   -1.3997   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -2.5266   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -1.7625    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.2132    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    2.3584   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    3.9355    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
  5  9  1  0
  9 10  1  0
 10 17  2  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 11  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 22  9  1  0
 11 10  1  0
  5 29  1  1
  4 27  1  0
  4 28  1  0
  3 26  1  0
  8 30  1  0
  9 31  1  1
 18 35  1  0
 16 34  1  0
 14 33  1  0
 12 32  1  0
 22 36  1  1
 25 37  1  0
M  END


  Mrv1652305312218342D          

 28 29  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](CC(O)=O)(C(O)=O)[C@@]1([H])C2=C(O)C(O)=C(O)C=C2C(=O)O[C@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8-,11-/m0/s1

> <INCHI_KEY>
COZMWVAACFYLBI-XJEVXTIOSA-N

> <FORMULA>
C14H12O11

> <MOLECULAR_WEIGHT>
356.239

> <EXACT_MASS>
356.037961206

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.200916828430724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanedioic acid

> <JCHEM_LOGP>
-0.247532178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2313606066385336

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.493027697600056

> <JCHEM_PKA_STRONGEST_BASIC>
-6.051153350838686

> <JCHEM_POLAR_SURFACE_AREA>
198.88999999999996

> <JCHEM_REFRACTIVITY>
74.7444

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.906  -5.684   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   12   24                                             
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   12   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   10   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
Chebulate	Generator

Chemical Formula

C₁₄H₁₂O₁₁

Average Mass

356.2390 Da

Monoisotopic Mass

356.03796 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

23725-05-5

SMILES

[H][C@@](CC(O)=O)(C(O)=O)[C@@]1([H])C2=C(O)C(O)=C(O)C=C2C(=O)O[C@]1([H])C(O)=O

InChI Identifier

InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8-,11-/m0/s1

InChI Key

COZMWVAACFYLBI-XJEVXTIOSA-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
Phyllanthus emblica	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Terminalia citrina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
Tricarboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054952

Chemspider ID

27470963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chebulic acid

METLIN ID

Not Available

PubChem Compound

71308174

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Manandhar S, Sankhe R, Priya K, Hari G, Kumar B H, Mehta CH, Nayak UY, Pai KSR: Molecular dynamics and structure-based virtual screening and identification of natural compounds as Wnt signaling modulators: possible therapeutics for Alzheimer's disease. Mol Divers. 2022 Feb 11. pii: 10.1007/s11030-022-10395-8. doi: 10.1007/s11030-022-10395-8. [PubMed:35146638 ]
Zhao HY, Lan Q, He S, Su BJ, Wang YQ, Liao HB, Wang HS, Liang D: Chebulic acid derivatives from Balakata baccata and their antineuroinflammatory and antioxidant activities. Bioorg Chem. 2021 Nov;116:105332. doi: 10.1016/j.bioorg.2021.105332. Epub 2021 Sep 4. [PubMed:34509045 ]
Ran F, Han X, Deng X, Wu Z, Huang H, Qiu M, Song J, Wei X, Zhang D, Wang Y, Fan S, Lin J, Han L: High or low temperature extraction, which is more conducive to Triphala against chronic pharyngitis? Biomed Pharmacother. 2021 Aug;140:111787. doi: 10.1016/j.biopha.2021.111787. Epub 2021 Jun 4. [PubMed:34091181 ]
Feng XH, Xu HY, Wang JY, Duan S, Wang YC, Ma CM: In vivo hepatoprotective activity and the underlying mechanism of chebulinic acid from Terminalia chebula fruit. Phytomedicine. 2021 Mar;83:153479. doi: 10.1016/j.phymed.2021.153479. Epub 2021 Jan 23. [PubMed:33561764 ]
Ahmed S, Ding X, Sharma A: Exploring scientific validation of Triphala Rasayana in ayurveda as a source of rejuvenation for contemporary healthcare: An update. J Ethnopharmacol. 2021 Jun 12;273:113829. doi: 10.1016/j.jep.2021.113829. Epub 2021 Jan 17. [PubMed:33465446 ]

Showing NP-Card for Chebulic acid (NP0137805)

MOL for NP0137805 (Chebulic acid)

3D MOL for NP0137805 (Chebulic acid)

3D SDF for NP0137805 (Chebulic acid)

3D-SDF for NP0137805 (Chebulic acid)

PDB for NP0137805 (Chebulic acid)

3D PDB for NP0137805 (Chebulic acid)

SMILES for NP0137805 (Chebulic acid)

INCHI for NP0137805 (Chebulic acid)

Structure for NP0137805 (Chebulic acid)

3D Structure for NP0137805 (Chebulic acid)