NP-MRD: Showing NP-Card for 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid (NP0205936)

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Record Information

Version

2.0

Created at

2022-09-05 01:59:23 UTC

Updated at

2022-09-05 01:59:23 UTC

NP-MRD ID

NP0205936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid

Description

2-({7,8,9,12,13,14,20,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid 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) 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. 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid is found in Alnus hirsuta, Alnus japonica, Juglans regia, Platycarya strobilacea, Stachyurus praecox and Pleroma semidecandrum. 2-({7,8,9,12,13,14,20,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652308231917452D          

 68 75  0  0  0  0            999 V2000
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    3.5596   -4.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
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 68 40  1  0  0  0  0
M  END

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
    4.1160    1.3450    3.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329    1.9111    3.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2356    1.4040    2.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    1.9693    2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    1.4909    1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7580    2.0727    2.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9992   -0.1347    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9695    0.3446    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7287   -1.2811   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1049    0.1067   -4.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652308231917452D          

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M  END
> <DATABASE_ID>
NP0205936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC2COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(O)=O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)

> <INCHI_KEY>
KBZKILXBWBDWAU-UHFFFAOYSA-N

> <FORMULA>
C41H28O27

> <MOLECULAR_WEIGHT>
952.648

> <EXACT_MASS>
952.081795642

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
83.6949281323528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.504574856333333

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.776236926772935

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.447275968790822

> <JCHEM_PKA_STRONGEST_BASIC>
-6.410671684132056

> <JCHEM_POLAR_SURFACE_AREA>
464.4100000000001

> <JCHEM_REFRACTIVITY>
214.59740000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0      13.031 -13.332   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.234 -13.152   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.583  -8.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.907  -4.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.449  -8.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.519  -6.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.371 -11.831   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.321 -11.912   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.496  -9.430   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.028  -8.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.711  -6.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.162 -14.378   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.615 -14.563   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.053  -8.360   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.682  -3.829   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.674  -9.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.236  -7.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.790 -12.081   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.878 -10.841   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.842 -11.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.833 -10.195   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.085 -14.732   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.435  -9.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.633 -13.921   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.261  -4.424   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.478 -10.534   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.172 -13.492   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.347 -11.011   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.973 -12.419   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.058 -11.128   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.065  -5.951   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.290  -6.884   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.618  -8.751   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.088  -8.920   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.175  -7.680   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.936  -7.223   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.367  -7.276   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.887 -11.420   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.394 -10.032   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.557  -8.806   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.793  -6.269   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.822 -15.880   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.528 -15.803   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.140  -7.119   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      20.877  -2.302   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.467 -16.143   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.096  -9.940   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      16.764 -14.967   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.036  -3.490   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      19.703 -11.467   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.642 -13.662   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.729 -12.421   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      17.444 -11.963   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.862 -12.655   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      17.644  -6.545   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      24.357  -6.629   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      22.740  -8.751   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.515  -6.250   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.075 -12.728   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.027  -9.261   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.939 -10.501   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       7.881  -5.029   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.059  -6.464   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      20.095  -8.412   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.324  -6.100   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      10.861 -10.271   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.470 -10.331   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.645  -7.850   0.000  0.00  0.00           O+0
CONECT    1    7   12                                                       
CONECT    2    8   13                                                       
CONECT    3    9   14                                                       
CONECT    4   11   15                                                       
CONECT    5   10   16                                                       
CONECT    6   17   63                                                       
CONECT    7    1   20   38                                                  
CONECT    8    2   18   39                                                  
CONECT    9    3   19   40                                                  
CONECT   10    5   21   37                                                  
CONECT   11    4   32   36                                                  
CONECT   12    1   24   42                                                  
CONECT   13    2   22   43                                                  
CONECT   14    3   23   44                                                  
CONECT   15    4   25   45                                                  
CONECT   16    5   26   64                                                  
CONECT   17    6   33   65                                                  
CONECT   18    8   19   27                                                  
CONECT   19    9   18   28                                                  
CONECT   20    7   21   29                                                  
CONECT   21   10   20   30                                                  
CONECT   22   13   27   46                                                  
CONECT   23   14   28   47                                                  
CONECT   24   12   29   48                                                  
CONECT   25   15   31   49                                                  
CONECT   26   16   30   50                                                  
CONECT   27   18   22   51                                                  
CONECT   28   19   23   52                                                  
CONECT   29   20   24   53                                                  
CONECT   30   21   26   54                                                  
CONECT   31   25   32   55                                                  
CONECT   32   11   31   64                                                  
CONECT   33   17   34   66                                                  
CONECT   34   33   35   67                                                  
CONECT   35   34   41   68                                                  
CONECT   36   11   56   57                                                  
CONECT   37   10   58   63                                                  
CONECT   38    7   59   66                                                  
CONECT   39    8   60   67                                                  
CONECT   40    9   61   68                                                  
CONECT   41   35   62   65                                                  
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   36                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   41                                                            
CONECT   63    6   37                                                       
CONECT   64   16   32                                                       
CONECT   65   17   41                                                       
CONECT   66   33   38                                                       
CONECT   67   34   39                                                       
CONECT   68   35   40                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END

View in JSmol

Synonyms

Value	Source
2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate	Generator

Chemical Formula

C₄₁H₂₈O₂₇

Average Mass

952.6480 Da

Monoisotopic Mass

952.08180 Da

IUPAC Name

2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1OC2COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(O)=O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

InChI Identifier

InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)

InChI Key

KBZKILXBWBDWAU-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 hirsuta	LOTUS Database	35616633
Alnus japonica	LOTUS Database	35616633
Juglans regia	LOTUS Database	35616633
Platycarya strobilacea	LOTUS Database	35616633
Stachyurus praecox	LOTUS Database	35616633
Tibouchina semidecandra	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) 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
Gallic acid or derivatives
Gallic acid
Diaryl ether
Dihydroxybenzoic acid
Hydroxybenzoic acid
Benzenetriol
Benzoic acid or derivatives
Benzoic acid
Pyrogallol derivative
Phenoxy compound
Benzoyl
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Hemiacetal
Carboxylic acid ester
Lactone
Polyol
Ether
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen 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	3.07	ALOGPS
logP	2.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	464.41 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	214.6 m³·mol⁻¹	ChemAxon
Polarizability	83.69 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0137008

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB092941

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

14777391

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0205936 (2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid)

3D MOL for NP0205936 (2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid)

3D SDF for NP0205936 (2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid)

3D-SDF for NP0205936 (2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid)

PDB for NP0205936 (2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid)

3D PDB for NP0205936 (2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid)

SMILES for NP0205936 (2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid)

INCHI for NP0205936 (2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid)