NP-MRD: Showing NP-Card for mallojaponin (NP0248949)

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Record Information

Version

2.0

Created at

2022-09-07 11:22:45 UTC

Updated at

2022-09-07 11:22:45 UTC

NP-MRD ID

NP0248949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mallojaponin

Description

Mallotusinic acid, also known as mallotusinate, 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. Mallotusinic acid is a hydrolysable tannin found in the bark of Mallotus japonicus. mallojaponin is found in Lotus corniculatus. Mallotusinic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500352D          

 80 89  0  0  0  0            999 V2000
    5.4195   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -2.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492   -1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9760   -1.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8860    0.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    0.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    1.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    1.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    2.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    3.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    4.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    4.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    4.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    5.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    5.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    5.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    5.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    6.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    4.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7855    4.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    3.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0401    3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7527    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0030    5.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8292    4.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636    4.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    3.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5662    3.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327    3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779    3.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    3.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333    2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  4 12  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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M  END

     RDKit          3D

112121  0  0  0  0  0  0  0  0999 V2000
    0.6310   -2.8330   -3.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -2.2687   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1902    1.4602   -2.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5860    1.8940   -3.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1806   -0.8988   -5.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -1.1343   -4.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2104   -2.8890   -5.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -3.7325   -6.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1287   -3.7104   -4.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241500352D          

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M  END
> <DATABASE_ID>
NP0248949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OCC1OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C5C6C(=CC(=O)C(O)(OC5=C(O)C(O)=C4)C6(O)O)C(=O)OC1C3OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)

> <INCHI_KEY>
MWPRJJBXNINUTQ-UHFFFAOYSA-N

> <FORMULA>
C48H32O32

> <MOLECULAR_WEIGHT>
1120.752

> <EXACT_MASS>
1120.08766887

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
96.583181762126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1,14,15,18,19,20,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyloxy)-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11(16),12,14,17,19,21,32(37),33,35-decaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.7519743746666663

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.431039776599228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.443473329877417

> <JCHEM_PKA_STRONGEST_BASIC>
-5.554812305450288

> <JCHEM_POLAR_SURFACE_AREA>
537.2400000000001

> <JCHEM_REFRACTIVITY>
248.01510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1,14,15,18,19,20,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyloxy)-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11(16),12,14,17,19,21,32(37),33,35-decaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      10.116  -2.309   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.605  -2.705   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.006  -4.192   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.718  -1.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.092  -2.284   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.382  -1.442   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.755  -2.138   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.298   0.096   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.587   0.937   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.924   0.792   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.756   1.706   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.634  -0.050   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.144   0.513   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.176   2.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.803   2.880   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.719   4.418   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.229   3.942   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.708   2.411   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.549   5.359   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.225   6.928   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.729   8.411   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.028   8.680   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.256   9.304   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.340  10.991   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.550   9.339   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.623  10.679   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.011  10.566   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.154  11.765   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.782   9.148   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.355   9.605   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.466   7.656   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.613   6.254   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.151   4.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.726   4.447   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.205   3.538   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.988   2.137   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.324   3.756   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.928   5.189   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.584   4.928   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.039   3.483   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.196   5.032   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.675   6.857   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.871   8.189   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.005   6.961   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.429   6.714   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.979   7.330   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.466   5.447   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.005   5.525   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.840   4.231   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.379   4.309   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.138   2.861   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.974   1.567   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.600   2.783   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.898   1.413   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.764   4.077   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.606   9.739   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.173   9.833   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.292  10.982   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.869  10.891   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      10.947   9.735   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      11.776  11.140   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      11.519   8.260   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.748   9.189   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.166   8.589   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      15.612   9.270   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      14.356   7.061   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      15.990   6.965   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      13.128   6.132   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      14.705   5.669   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      11.709   6.732   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      11.008   5.260   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.382   4.563   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      14.073   4.592   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      12.466   3.026   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      14.242   2.342   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       0.975   6.451   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.679   7.926   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.417   8.527   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       1.400   9.650   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       0.795  10.032   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   74                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   71                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   20   22   57                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   77                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   78                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   76                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   76                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   20   43                                                  
CONECT   43   42   44   56                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47                                                       
CONECT   56   43   57                                                       
CONECT   57   56   21   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   70                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   62   71                                                  
CONECT   71   70   16   72                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   14   75                                                  
CONECT   75   74                                                            
CONECT   76   38   32   77                                                  
CONECT   77   76   25   78                                                  
CONECT   78   77   29   79   80                                             
CONECT   79   78                                                            
CONECT   80   78                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  178    0
END

View in JSmol

Synonyms

Value	Source
Mallotusinate	Generator

Chemical Formula

C₄₈H₃₂O₃₂

Average Mass

1120.7520 Da

Monoisotopic Mass

1120.08767 Da

IUPAC Name

2-{[1,14,15,18,19,20,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyloxy)-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11(16),12,14,17,19,21,32(37),33,35-decaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OCC1OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C5C6C(=CC(=O)C(O)(OC5=C(O)C(O)=C4)C6(O)O)C(=O)OC1C3OC2=O

InChI Identifier

InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)

InChI Key

MWPRJJBXNINUTQ-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
Lotus corniculatus	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
Hexacarboxylic acid or derivatives
Saccharolipid
Macrolide
Galloyl ester
Gallic acid or derivatives
Gallic acid
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Diaryl ether
Hydroxybenzoic acid
1-benzopyran
Benzoate ester
Benzopyran
Chromane
Pyrogallol derivative
Benzoic acid or derivatives
Benzoic acid
Benzenetriol
Phenol ether
Phenoxy compound
Benzoyl
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Ketone
Hemiacetal
Lactone
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Carbonyl hydrate
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Aldehyde
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	2.65	ALOGPS
logP	2.75	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	537.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	248.02 m³·mol⁻¹	ChemAxon
Polarizability	96.58 Å³	ChemAxon
Number of Rings	10	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

C00002931

Chemspider ID

Not Available

KEGG Compound ID

C10235

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mallotusinic acid

METLIN ID

Not Available

PubChem Compound

16131237

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for mallojaponin (NP0248949)

MOL for NP0248949 (mallojaponin)

3D MOL for NP0248949 (mallojaponin)

3D SDF for NP0248949 (mallojaponin)

3D-SDF for NP0248949 (mallojaponin)

PDB for NP0248949 (mallojaponin)

3D PDB for NP0248949 (mallojaponin)

SMILES for NP0248949 (mallojaponin)

INCHI for NP0248949 (mallojaponin)

Structure for NP0248949 (mallojaponin)

3D Structure for NP0248949 (mallojaponin)