NP-MRD: Showing NP-Card for Melabathrin E (NP0056474)

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Record Information

Version

2.0

Created at

2022-04-28 02:15:09 UTC

Updated at

2022-04-28 02:15:09 UTC

NP-MRD ID

NP0056474

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melabathrin E

Description

(10R,11S)-10-[(1R,8R,9R,13R,14R,15R,27R)-9-(3,4-dihydroxyphenyl)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-2,10,16,29-tetraoxaheptacyclo[12.12.3.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²³.0²⁴,²⁷]Nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Melabathrin E is found in Melastoma malabathricum . Based on a literature review very few articles have been published on (10R,11S)-10-[(1R,8R,9R,13R,14R,15R,27R)-9-(3,4-dihydroxyphenyl)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-2,10,16,29-tetraoxaheptacyclo[12.12.3.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²³.0²⁴,²⁷]Nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204152D          

 85 96  0  0  1  0            999 V2000
    6.7857   -0.6660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1950   -1.4560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4070   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4820    0.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4819   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

123134  0  0  0  0  0  0  0  0999 V2000
   -3.0599    3.8786   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    2.9909   -2.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5050    1.7798   -0.1428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7647    0.8271   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    0.2392    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097   -0.7455    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188   -0.5284    1.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -1.9437    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6185   -1.9478   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1887   -2.9388   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282204152D          

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 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 41 46  1  0  0  0  0
 36 47  1  1  0  0  0
  1 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
 56 58  1  0  0  0  0
 55 59  1  0  0  0  0
 54 60  1  0  0  0  0
 48 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 65 70  1  0  0  0  0
 69 71  1  0  0  0  0
 68 72  1  0  0  0  0
 67 73  1  0  0  0  0
 66 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 74 79  1  0  0  0  0
 79 80  1  0  0  0  0
 78 81  1  0  0  0  0
 77 82  1  0  0  0  0
 75 83  1  0  0  0  0
 83 84  2  0  0  0  0
 83 85  1  0  0  0  0
  1 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056474

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C1=C(O[C@]34[C@H]1[C@H]1OC(=O)[C@@H]3C(=C(O)C4=O)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]1[C@@H]1OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C55H38O30/c56-18-2-1-12(3-20(18)58)44-26(64)6-14-19(57)10-27-32(45(14)81-44)34-47-48(84-53(77)17-9-25(63)39(68)42(71)31(17)33-35(54(78)83-47)55(34,85-27)49(73)43(33)72)46-28(80-50(74)13-4-21(59)36(65)22(60)5-13)11-79-51(75)15-7-23(61)37(66)40(69)29(15)30-16(52(76)82-46)8-24(62)38(67)41(30)70/h1-5,7-10,26,28,34-35,44,46-48,56-72H,6,11H2/t26-,28+,34-,35+,44-,46-,47-,48+,55-/m1/s1

> <INCHI_KEY>
FWLIWQBWHQWYFE-MOZZDERUSA-N

> <FORMULA>
C55H38O30

> <MOLECULAR_WEIGHT>
1178.879

> <EXACT_MASS>
1178.144789824

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
106.00807779036593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11S)-10-[(1R,8R,9R,13R,14R,15R,27R)-9-(3,4-dihydroxyphenyl)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-2,10,16,29-tetraoxaheptacyclo[12.12.3.0^{1,13}.0^{3,12}.0^{6,11}.0^{18,23}.0^{24,27}]nonacosa-3(12),4,6(11),18(23),19,21,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.673832174000001

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.464568069469612

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.670367257419335

> <JCHEM_PKA_STRONGEST_BASIC>
-4.755850948072216

> <JCHEM_POLAR_SURFACE_AREA>
510.9400000000001

> <JCHEM_REFRACTIVITY>
274.89549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S)-10-[(1R,8R,9R,13R,14R,15R,27R)-9-(3,4-dihydroxyphenyl)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-2,10,16,29-tetraoxaheptacyclo[12.12.3.0^{1,13}.0^{3,12}.0^{6,11}.0^{18,23}.0^{24,27}]nonacosa-3(12),4,6(11),18(23),19,21,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      12.667  -1.243   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.145  -1.478   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.898  -2.998   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.253  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.719  -1.460   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.831  -2.718   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.360  -2.262   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.903  -0.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.797  -0.226   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.366   1.585   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.444   0.888   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.466  -0.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.559   0.366   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.081   0.601   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.813   2.450   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.233  -0.103   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.166   1.855   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.680   2.259   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.587   1.174   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.980  -0.315   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.756  -1.420   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.927   1.082   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.990   3.793   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.476  -4.116   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.431  -5.331   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.010  -4.256   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.378   0.042   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.702   0.830   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.860  -0.185   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.318   0.311   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.618   1.821   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.459   2.836   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.001   2.340   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.800   4.444   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.076   2.317   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.233   1.084   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.934  -0.209   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.476  -0.704   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.093  -1.223   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.768  -0.729   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.709  -1.743   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.409  -3.253   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.951  -3.749   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.793  -2.734   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.403  -4.925   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      20.653  -1.417   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.746   1.751   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.693  -2.580   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.671  -4.210   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.900  -5.592   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.360  -5.614   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.689  -6.914   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.229  -6.891   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.019  -8.213   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.269  -9.558   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.729  -9.581   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.939  -8.259   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.978 -10.926   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      15.058 -10.880   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.559  -8.191   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      13.640  -4.119   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.088  -4.645   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      16.035  -3.431   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      14.846  -2.331   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      17.680  -3.066   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.206  -1.618   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      19.723  -1.350   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      20.713  -2.529   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      20.187  -3.977   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      18.671  -4.245   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      21.653  -4.837   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      22.343  -3.033   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      20.839  -0.014   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      17.216  -0.439   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      15.769   0.087   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      15.501   1.604   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      16.680   2.594   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      18.127   2.068   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      18.395   0.551   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      20.056   0.941   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      19.439   3.163   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      16.361   4.280   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      15.700  -0.707   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      17.047  -1.481   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      13.193   0.204   0.000  0.00  0.00           O+0
CONECT    1    2   48   85                                                  
CONECT    2    1    3   16                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6    9   27                                             
CONECT    6    5    7   24                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    7   13   20                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    2                                                       
CONECT   17   13   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   12   21                                                  
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   18                                                            
CONECT   24    6   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    3                                                       
CONECT   27    5   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28    4   30                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   47                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   30                                                       
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   36                                                            
CONECT   48    1   49   61                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56   59                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   52                                                       
CONECT   58   56                                                            
CONECT   59   55                                                            
CONECT   60   54                                                            
CONECT   61   48   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   70                                                  
CONECT   66   65   67   74                                                  
CONECT   67   66   68   73                                                  
CONECT   68   67   69   72                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69   65                                                       
CONECT   71   69                                                            
CONECT   72   68                                                            
CONECT   73   67                                                            
CONECT   74   66   75   79                                                  
CONECT   75   74   76   83                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   82                                                  
CONECT   78   77   79   81                                                  
CONECT   79   78   74   80                                                  
CONECT   80   79                                                            
CONECT   81   78                                                            
CONECT   82   77                                                            
CONECT   83   75   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83    1                                                       
MASTER        0    0    0    0    0    0    0    0   85    0  192    0
END

View in JSmol

Synonyms

Value	Source
(10R,11S)-10-[(1R,8R,9R,13R,14R,15R,27R)-9-(3,4-Dihydroxyphenyl)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-2,10,16,29-tetraoxaheptacyclo[12.12.3.0,.0,.0,.0,.0,]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₅₅H₃₈O₃₀

Average Mass

1178.8790 Da

Monoisotopic Mass

1178.14479 Da

IUPAC Name

(10R,11S)-10-[(1R,8R,9R,13R,14R,15R,27R)-9-(3,4-dihydroxyphenyl)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-2,10,16,29-tetraoxaheptacyclo[12.12.3.0^{1,13}.0^{3,12}.0^{6,11}.0^{18,23}.0^{24,27}]nonacosa-3(12),4,6(11),18(23),19,21,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C1=C(O[C@]34[C@H]1[C@H]1OC(=O)[C@@H]3C(=C(O)C4=O)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]1[C@@H]1OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C=C2O

InChI Identifier

InChI=1S/C55H38O30/c56-18-2-1-12(3-20(18)58)44-26(64)6-14-19(57)10-27-32(45(14)81-44)34-47-48(84-53(77)17-9-25(63)39(68)42(71)31(17)33-35(54(78)83-47)55(34,85-27)49(73)43(33)72)46-28(80-50(74)13-4-21(59)36(65)22(60)5-13)11-79-51(75)15-7-23(61)37(66)40(69)29(15)30-16(52(76)82-46)8-24(62)38(67)41(30)70/h1-5,7-10,26,28,34-35,44,46-48,56-72H,6,11H2/t26-,28+,34-,35+,44-,46-,47-,48+,55-/m1/s1

InChI Key

FWLIWQBWHQWYFE-MOZZDERUSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Melastoma malabathricum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

Complex tannin
Catechin
8-prenylated flavan
Hydroxyflavonoid
Flavan-3-ol
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavonoid
Pentacarboxylic acid or derivatives
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
1-benzopyran
Benzopyran
Chromane
Benzoate ester
Coumaran
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Delta_valerolactone
Delta valerolactone
Alkyl aryl ether
Benzenoid
Oxane
Monocyclic benzene moiety
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	3.51	ALOGPS
logP	3.67	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.67	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	510.94 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	274.9 m³·mol⁻¹	ChemAxon
Polarizability	106.01 Å³	ChemAxon
Number of Rings	12	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

Not Available

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

162845709

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Melabathrin E (NP0056474)

MOL for NP0056474 (Melabathrin E)

3D MOL for NP0056474 (Melabathrin E)

3D SDF for NP0056474 (Melabathrin E)

3D-SDF for NP0056474 (Melabathrin E)

PDB for NP0056474 (Melabathrin E)

3D PDB for NP0056474 (Melabathrin E)

SMILES for NP0056474 (Melabathrin E)

INCHI for NP0056474 (Melabathrin E)

Structure for NP0056474 (Melabathrin E)

3D Structure for NP0056474 (Melabathrin E)