NP-MRD: Showing NP-Card for [(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid (NP0306783)

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Record Information

Version

2.0

Created at

2022-09-10 23:29:00 UTC

Updated at

2022-09-10 23:29:00 UTC

NP-MRD ID

NP0306783

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

Description

Chebulanin belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. [(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid was first documented in 2016 (PMID: 27383847). Based on a literature review a small amount of articles have been published on chebulanin (PMID: 36051270) (PMID: 35830757) (PMID: 32795901) (PMID: 30877065).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201292D          

 46 50  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112201292D          

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    4.0575    1.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    1.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7169   -0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2576   -0.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6083   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4183   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589   -1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689   -1.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6896   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2303   -3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8796   -2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6103   -3.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3389   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0758    0.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9706    1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    2.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 34 42  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306783

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C4=C3C([C@H](O)C(=O)O4)C(CC(O)=O)C(=O)O[C@H]1[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O19/c28-5-12-20-19(37)22(27(42-12)46-23(38)6-1-9(29)16(34)10(30)2-6)45-24(39)7-3-11(31)17(35)21-15(7)14(18(36)26(41)44-21)8(4-13(32)33)25(40)43-20/h1-3,8,12,14,18-20,22,27-31,34-37H,4-5H2,(H,32,33)/t8?,12-,14?,18+,19+,20-,22-,27+/m1/s1

> <INCHI_KEY>
HPQIRFXIDGVWBA-KEDMNDIKSA-N

> <FORMULA>
C27H24O19

> <MOLECULAR_WEIGHT>
652.47

> <EXACT_MASS>
652.091178553

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.90262434719515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R,5S,7R,8S,13S,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

> <JCHEM_LOGP>
-0.1468243773333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.865244612441627

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2245098465656166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.708943032388949

> <JCHEM_POLAR_SURFACE_AREA>
313.57

> <JCHEM_REFRACTIVITY>
139.44809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(4R,5S,7R,8S,13S,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0      10.576   4.402   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.075   4.058   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.027   5.186   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.622   2.586   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.671   1.458   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.123   2.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.938   4.458   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      11.625   3.273   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.673   2.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.248   0.515   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.714   0.376   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.896  -0.882   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.768  -1.931   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.423  -1.182   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.191   0.341   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.765  -1.486   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.312  -2.958   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.811  -3.302   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.358  -4.774   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.763  -2.174   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.262  -2.518   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.216  -0.702   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.717  -0.358   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.170   1.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.121   2.242   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.574   3.714   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.620   1.898   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.572   3.026   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.167   0.426   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.405  -0.402   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.414  -1.565   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.926  -1.272   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.429   0.183   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.935  -2.435   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.447  -2.143   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.457  -3.306   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.969  -3.014   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.954  -4.762   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.963  -5.925   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.442  -5.054   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.939  -6.510   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.433  -3.891   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.075   0.985   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.209   2.259   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.879   3.645   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.414   3.759   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   16   24                                                  
CONECT   24   23    5   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22                                                       
CONECT   30   12   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34                                                       
CONECT   43   30   44                                                       
CONECT   44   43    9   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₄O₁₉

Average Mass

652.4700 Da

Monoisotopic Mass

652.09118 Da

IUPAC Name

2-[(4R,5S,7R,8S,13S,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

Traditional Name

[(4R,5S,7R,8S,13S,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C4=C3C([C@H](O)C(=O)O4)C(CC(O)=O)C(=O)O[C@H]1[C@@H]2O

InChI Identifier

InChI=1S/C27H24O19/c28-5-12-20-19(37)22(27(42-12)46-23(38)6-1-9(29)16(34)10(30)2-6)45-24(39)7-3-11(31)17(35)21-15(7)14(18(36)26(41)44-21)8(4-13(32)33)25(40)43-20/h1-3,8,12,14,18-20,22,27-31,34-37H,4-5H2,(H,32,33)/t8?,12-,14?,18+,19+,20-,22-,27+/m1/s1

InChI Key

HPQIRFXIDGVWBA-KEDMNDIKSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Saccharolipid
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
3,4-dihydrocoumarin
1-benzopyran
Benzoate ester
Benzopyran
Chromane
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Lactone
Secondary alcohol
Carboxylic acid ester
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Carbonyl group
Organic oxygen compound
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	-0.15	ChemAxon
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	313.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.45 m³·mol⁻¹	ChemAxon
Polarizability	57.9 Å³	ChemAxon
Number of Rings	5	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

57257233

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004757

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hassan Bulbul MR, Uddin Chowdhury MN, Naima TA, Sami SA, Imtiaj MS, Huda N, Uddin MG: A comprehensive review on the diverse pharmacological perspectives of Terminalia chebula Retz. Heliyon. 2022 Aug 14;8(8):e10220. doi: 10.1016/j.heliyon.2022.e10220. eCollection 2022 Aug. [PubMed:36051270 ]
Kim HJ, Song HK, Park SH, Jang S, Park KS, Song KH, Lee SK, Kim T: Terminalia chebula Retz. extract ameliorates the symptoms of atopic dermatitis by regulating anti-inflammatory factors in vivo and suppressing STAT1/3 and NF-kB signaling in vitro. Phytomedicine. 2022 Sep;104:154318. doi: 10.1016/j.phymed.2022.154318. Epub 2022 Jul 4. [PubMed:35830757 ]
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LOTUS database [Link]

Showing NP-Card for [(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid (NP0306783)

MOL for NP0306783 ([(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

3D MOL for NP0306783 ([(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

3D SDF for NP0306783 ([(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

3D-SDF for NP0306783 ([(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

PDB for NP0306783 ([(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

3D PDB for NP0306783 ([(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

SMILES for NP0306783 ([(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

INCHI for NP0306783 ([(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

Structure for NP0306783 ([(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

3D Structure for NP0306783 ([(4r,5s,7r,8s,13s,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)