NP-MRD: Showing NP-Card for emblicanin b (NP0319358)

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Record Information

Version

2.0

Created at

2022-09-11 20:20:46 UTC

Updated at

2022-09-11 20:20:46 UTC

NP-MRD ID

NP0319358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

emblicanin b

Description

emblicanin b is found in Phyllanthus emblica.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221920032D          

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M  END

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M  END


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    6.0195   -3.9321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4817   -5.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511   -6.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -5.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991   -5.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -7.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380   -5.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5569   -6.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -7.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -4.6878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8684   -4.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2323   -3.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -6.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -5.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -4.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -3.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650   -4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047   -8.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -8.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -3.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -6.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9805   -8.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -8.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -5.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332   -6.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448   -6.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -7.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -6.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -3.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329   -6.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -4.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -5.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -2.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315   -3.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -3.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183   -5.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -5.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -4.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512   -4.4627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067   -4.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 23 15  2  0  0  0  0
 23 19  1  0  0  0  0
 24 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25 17  2  0  0  0  0
 25 21  1  0  0  0  0
 26 18  2  0  0  0  0
 26 22  1  0  0  0  0
 27 14  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30  6  1  0  0  0  0
 31  7  1  0  0  0  0
 32  8  1  0  0  0  0
 33  9  1  0  0  0  0
 34 29  1  0  0  0  0
 35 10  1  0  0  0  0
 36 11  1  0  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 39 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 30  2  0  0  0  0
 48 31  2  0  0  0  0
 49 32  2  0  0  0  0
 50 33  2  0  0  0  0
 51 34  2  0  0  0  0
 52  5  1  0  0  0  0
 52 30  1  0  0  0  0
 53 14  1  0  0  0  0
 53 34  1  0  0  0  0
 54 27  1  0  0  0  0
 54 31  1  0  0  0  0
 55 28  1  0  0  0  0
 55 32  1  0  0  0  0
 56 29  1  0  0  0  0
 56 33  1  0  0  0  0
 14 57  1  1  0  0  0
 27 58  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0319358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])C1=C(OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H20O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27,35-46H,5H2/t14-,27-/m1/s1

> <INCHI_KEY>
JNSDMRUXOVAXNP-LOKFHWFJSA-N

> <FORMULA>
C34H20O22

> <MOLECULAR_WEIGHT>
780.5094

> <EXACT_MASS>
780.044622324

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
68.02547191112667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-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-2(19),5,7,9,11,13,15,26,28,30,32,34,36-tridecaene-4,17,20,25,38-pentone

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.455884189

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.337603429336915

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.747358326500163

> <JCHEM_PKA_STRONGEST_BASIC>
-6.173387835037432

> <JCHEM_POLAR_SURFACE_AREA>
374.26000000000005

> <JCHEM_REFRACTIVITY>
178.24730000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-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-2(19),5,7,9,11,13,15,26,28,30,32,34,36-tridecaene-4,17,20,25,38-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      17.449  -8.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.031 -13.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.233 -13.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.583  -8.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.519  -6.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.028  -8.667   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      18.674  -9.006   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.162 -14.378   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.615 -14.563   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.053  -8.360   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.236  -7.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.833 -10.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.842 -11.374   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.790 -12.081   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.878 -10.841   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.478 -10.534   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.633 -13.921   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.085 -14.733   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.435  -9.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.058 -11.128   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.973 -12.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.172 -13.492   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.347 -11.011   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.618  -8.751   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.088  -8.920   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.175  -7.680   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.367  -7.276   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.887 -11.419   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.394 -10.032   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.557  -8.806   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.793  -6.269   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      20.095  -8.412   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.822 -15.880   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.528 -15.803   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.140  -7.119   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      19.703 -11.467   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.764 -14.967   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.467 -16.143   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.096  -9.940   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.862 -12.655   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      17.444 -11.963   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.642 -13.662   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.729 -12.421   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.515  -6.250   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.075 -12.728   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.027  -9.260   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.939 -10.501   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.881  -5.029   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.059  -6.464   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.324  -6.099   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.861 -10.271   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.470 -10.331   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.645  -7.850   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0      12.416  -8.330   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.146  -8.946   0.000  0.00  0.00           H+0
CONECT    1    6   10                                                       
CONECT    2    7   11                                                       
CONECT    3    8   12                                                       
CONECT    4    9   13                                                       
CONECT    5   14   52                                                       
CONECT    6    1   15   30                                                  
CONECT    7    2   16   31                                                  
CONECT    8    3   17   32                                                  
CONECT    9    4   18   33                                                  
CONECT   10    1   19   35                                                  
CONECT   11    2   20   36                                                  
CONECT   12    3   21   37                                                  
CONECT   13    4   22   38                                                  
CONECT   14    5   27   53   57                                             
CONECT   15    6   16   23                                                  
CONECT   16    7   15   24                                                  
CONECT   17    8   18   25                                                  
CONECT   18    9   17   26                                                  
CONECT   19   10   23   39                                                  
CONECT   20   11   24   40                                                  
CONECT   21   12   25   41                                                  
CONECT   22   13   26   42                                                  
CONECT   23   15   19   43                                                  
CONECT   24   16   20   44                                                  
CONECT   25   17   21   45                                                  
CONECT   26   18   22   46                                                  
CONECT   27   14   28   54   58                                             
CONECT   28   27   29   55                                                  
CONECT   29   28   34   56                                                  
CONECT   30    6   47   52                                                  
CONECT   31    7   48   54                                                  
CONECT   32    8   49   55                                                  
CONECT   33    9   50   56                                                  
CONECT   34   29   51   53                                                  
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52    5   30                                                       
CONECT   53   14   34                                                       
CONECT   54   27   31                                                       
CONECT   55   28   32                                                       
CONECT   56   29   33                                                       
CONECT   57   14                                                            
CONECT   58   27                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₀O₂₂

Average Mass

780.5094 Da

Monoisotopic Mass

780.04462 Da

IUPAC Name

(1R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-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-2(19),5,7,9,11,13,15,26,28,30,32,34,36-tridecaene-4,17,20,25,38-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])C1=C(OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O1)C(=O)O2

InChI Identifier

InChI=1S/C34H20O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27,35-46H,5H2/t14-,27-/m1/s1

InChI Key

JNSDMRUXOVAXNP-LOKFHWFJSA-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

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
Gallic acid or derivatives
Tricarboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen 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	2.97	ALOGPS
logP	2.46	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.75	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	374.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	178.25 m³·mol⁻¹	ChemAxon
Polarizability	68.03 Å³	ChemAxon
Number of Rings	7	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002300

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for emblicanin b (NP0319358)

MOL for NP0319358 (emblicanin b)

3D MOL for NP0319358 (emblicanin b)

3D SDF for NP0319358 (emblicanin b)

3D-SDF for NP0319358 (emblicanin b)

PDB for NP0319358 (emblicanin b)

3D PDB for NP0319358 (emblicanin b)

SMILES for NP0319358 (emblicanin b)

INCHI for NP0319358 (emblicanin b)

Structure for NP0319358 (emblicanin b)

3D Structure for NP0319358 (emblicanin b)