NP-MRD: Showing NP-Card for 1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate (NP0228315)

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Record Information

Version

2.0

Created at

2022-09-06 07:55:10 UTC

Updated at

2022-09-06 07:55:10 UTC

NP-MRD ID

NP0228315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate

Description

Gemin D 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. 1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate is found in Alnus japonica, Balanophora japonica, Camellia japonica, Camellia oleifera, Camellia sasanqua, Camptotheca acuminata, Castanea mollissima, Coriaria japonica, Cornus controversa, Cornus officinalis, Eucalyptus alba, Geum japonicum, Loropetalum chinense, Oenothera tetraptera, Oenothera erythrosepala, Reaumuria hirtella, Schima wallichii, Syzygium aromaticum, Tamarix aphylla, Tamarix nilotica and Woodfordia fruticosa. 1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate was first documented in 2009 (PMID: 19695651). Based on a literature review a small amount of articles have been published on Gemin D (PMID: 32496129) (PMID: 31652477) (PMID: 27600790) (PMID: 26938659).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209552D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062209552D          

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    2.8142    9.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    8.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    9.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    7.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    7.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    8.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    8.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    9.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    9.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    8.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    9.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    7.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    6.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045    5.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    6.5388    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
  9 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(C=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O18/c28-5-14(33)23(44-25(40)7-1-10(29)18(35)11(30)2-7)24-15(34)6-43-26(41)8-3-12(31)19(36)21(38)16(8)17-9(27(42)45-24)4-13(32)20(37)22(17)39/h1-5,14-15,23-24,29-39H,6H2

> <INCHI_KEY>
XKVYZLLWKHGKMT-UHFFFAOYSA-N

> <FORMULA>
C27H22O18

> <MOLECULAR_WEIGHT>
634.455

> <EXACT_MASS>
634.080613868

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
54.60497217084446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
0.45943063399999984

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.92964925366398

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4121805818223505

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548942158935334

> <JCHEM_POLAR_SURFACE_AREA>
318.5

> <JCHEM_REFRACTIVITY>
143.7179

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.681   5.141   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.653   5.911   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.653   7.451   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.681   8.221   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.986   8.221   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.320   7.451   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.320   5.911   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.986   5.141   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.654   5.141   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.987   5.911   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.321   5.141   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.655   5.911   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.321   3.601   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.655   2.831   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.987   2.831   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.987   1.291   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.654   3.601   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.986   9.761   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.232  10.667   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.756  12.131   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.217  12.178   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.374  13.699   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.906  13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.532  15.267   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.064  15.428   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.627  16.513   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.253  17.920   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.095  16.352   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.190  17.598   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.469  14.945   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.937  14.784   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.309  13.879   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.715  14.505   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.876  16.037   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.283  16.663   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.631  16.942   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.792  18.473   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.776  16.315   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.252  17.780   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.311  13.377   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.850  13.337   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.847  11.809   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.942  10.563   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.740  10.667   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.693  12.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9                                                       
CONECT   18    5   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38                                                            
CONECT   40   32   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   18   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₂O₁₈

Average Mass

634.4550 Da

Monoisotopic Mass

634.08061 Da

IUPAC Name

1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate

Traditional Name

1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC(C=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O

InChI Identifier

InChI=1S/C27H22O18/c28-5-14(33)23(44-25(40)7-1-10(29)18(35)11(30)2-7)24-15(34)6-43-26(41)8-3-12(31)19(36)21(38)16(8)17-9(27(42)45-24)4-13(32)20(37)22(17)39/h1-5,14-15,23-24,29-39H,6H2

InChI Key

XKVYZLLWKHGKMT-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
Alnus japonica	LOTUS Database	35616633
Balanophora japonica	LOTUS Database	35616633
Camellia japonica	LOTUS Database	35616633
Camellia oleifera	LOTUS Database	35616633
Camellia sasanqua	LOTUS Database	35616633
Camptotheca acuminata	LOTUS Database	35616633
Castanea mollissima	LOTUS Database	35616633
Coriaria japonica	LOTUS Database	35616633
Cornus controversa	LOTUS Database	35616633
Cornus officinalis	LOTUS Database	35616633
Eucalyptus alba	LOTUS Database	35616633
Geum japonicum	LOTUS Database	35616633
Loropetalum chinense	LOTUS Database	35616633
Oenothera tetraptera	LOTUS Database	35616633
Oenothera x erythrosepala	LOTUS Database	35616633
Reaumuria hirtella	LOTUS Database	35616633
Schima wallichii	LOTUS Database	35616633
Syzygium aromaticum	LOTUS Database	35616633
Tamarix aphylla	LOTUS Database	35616633
Tamarix nilotica	LOTUS Database	35616633
Woodfordia fruticosa	LOTUS Database	35616633

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
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Tricarboxylic acid or derivatives
Benzenetriol
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Alpha-hydroxyaldehyde
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Aldehyde
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	0.46	ChemAxon
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	318.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.72 m³·mol⁻¹	ChemAxon
Polarizability	54.6 Å³	ChemAxon
Number of Rings	4	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

C00037173

Chemspider ID

413779

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

471119

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Orabi MA, Taniguchi S, Hatano T: Monomeric and dimeric hydrolysable tannins of Tamarix nilotica. Phytochemistry. 2009 Jul;70(10):1286-93. doi: 10.1016/j.phytochem.2009.07.019. Epub 2009 Aug 18. [PubMed:19695651 ]
Orabi MAA, Zidan SAH, Attia GH, Alyami HS, Matsunami K, Hatano T: Ellagitannins and simple phenolics from the halophytic plant Tamarix nilotica. Nat Prod Res. 2022 Jan;36(1):177-185. doi: 10.1080/14786419.2020.1774757. Epub 2020 Jun 4. [PubMed:32496129 ]
Estrada O, Di Giulio C, Dorta-Ledezma R, Gonzalez-Mujica F, Motta N, Zea E, Cupitra N, Contreras W, Narvaez-Sanchez R, Calderon JC: A Compound Isolated from Phyllanthus tenellus Demonstrates Metabolic and Vascular Effects In Vitro. Planta Med. 2020 Jan;86(1):78-84. doi: 10.1055/a-1019-9401. Epub 2019 Oct 25. [PubMed:31652477 ]
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LOTUS database [Link]

Showing NP-Card for 1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate (NP0228315)

MOL for NP0228315 (1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate)

3D MOL for NP0228315 (1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate)

3D SDF for NP0228315 (1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0228315 (1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate)

PDB for NP0228315 (1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate)

3D PDB for NP0228315 (1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate)

SMILES for NP0228315 (1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate)

INCHI for NP0228315 (1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate)

Structure for NP0228315 (1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate)

3D Structure for NP0228315 (1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate)