NP-MRD: Showing NP-Card for (1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate (NP0301515)

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Record Information

Version

2.0

Created at

2022-09-10 14:31:55 UTC

Updated at

2022-09-10 14:31:56 UTC

NP-MRD ID

NP0301515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate

Description

[(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]Tricosa-4,10,12,14-tetraen-21-yl]methyl 3,4,5-trihydroxybenzoate 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. Based on a literature review very few articles have been published on [(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]Tricosa-4,10,12,14-tetraen-21-yl]methyl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216312D          

 57 63  0  0  1  0            999 V2000
    1.5868   -2.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -1.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7065   -1.4708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0065   -1.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -0.6566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5559   -0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -0.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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 50 51  1  0
 51 52  1  0
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 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
  7  5  1  0
 42 34  1  0
 57 49  1  0
 44  4  1  0
 19 20  1  0
 27 24  1  0
 15 17  2  0
  6 60  1  0
  5 59  1  1
  4 58  1  6
 21 66  1  0
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 28 68  1  0
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 12 62  1  0
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  7 61  1  6
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 37 72  1  0
 39 73  1  0
 41 74  1  0
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 45 77  1  0
 45 78  1  0
 50 79  1  0
 52 80  1  0
 54 81  1  0
 56 82  1  0
 57 83  1  0
M  END


  Mrv1652309102216312D          

 57 63  0  0  1  0            999 V2000
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    1.9918   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -1.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7065   -1.4708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0065   -1.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -0.6566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5559   -0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -0.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2064   -3.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -3.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -3.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -3.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -2.4610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9161   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812   -2.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -0.3242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4097    0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    2.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    2.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    3.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    3.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    4.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    3.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943   -0.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -1.5766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8236   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216   -0.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495    0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    1.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924    0.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6794   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3944   -0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 34 42  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 49 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H]2OC(=O)C3=CC(=O)[C@]4(O)OC5=C([C@H]3C4(O)O)C(=CC(O)=C5O)C(=O)O[C@H]1[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O[C@@H]2COC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)52-7-17-25-24(44)27(32(53-17)56-29(46)9-3-14(37)22(42)15(38)4-9)55-30(47)10-5-16(39)23(43)26-19(10)20-11(31(48)54-25)6-18(40)34(51,57-26)33(20,49)50/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,7H2/t17-,20+,24+,25-,27-,32+,34+/m1/s1

> <INCHI_KEY>
MEFHUHXFKQKEBA-MULDTPMHSA-N

> <FORMULA>
C34H26O23

> <MOLECULAR_WEIGHT>
802.559

> <EXACT_MASS>
802.086487097

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.11798883847818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1^{7,11}.0^{4,9}.0^{10,15}]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
1.3426514973333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8069828490035365

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.663609350055451

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548902249763825

> <JCHEM_POLAR_SURFACE_AREA>
383.49000000000007

> <JCHEM_REFRACTIVITY>
175.71339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1^{7,11}.0^{4,9}.0^{10,15}]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       2.962  -4.536   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.718  -5.878   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.397  -5.069   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.304  -3.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.052  -2.745   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.746  -3.561   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.746  -1.226   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.904  -1.316   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.062  -2.054   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.766  -0.543   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.369  -3.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.103  -1.783   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.112  -0.604   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.635   0.844   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.441  -0.883   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.427   0.300   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.053  -2.508   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.993  -3.734   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.419  -5.401   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.252  -6.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.774  -7.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.777  -6.161   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.306  -6.350   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.013  -4.594   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.443  -4.024   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.534  -3.064   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.608  -4.996   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.714  -3.460   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.645  -3.794   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.263  -0.605   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.365   0.931   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.747   1.611   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.026   0.755   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.849   3.148   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.569   4.005   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.671   5.541   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.391   6.398   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.053   6.221   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.155   7.758   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.333   5.364   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.714   6.044   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.230   3.828   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.643  -1.397   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.669  -2.943   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.004  -3.711   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.337  -2.940   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.335  -1.400   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.000  -0.631   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.668  -0.628   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.666   0.912   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.998   1.684   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.996   3.224   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      14.333   0.915   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      15.666   1.687   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.335  -0.625   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      15.670  -1.393   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      13.002  -1.396   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   44                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   11   19                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19    2   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   17                                                       
CONECT   27   24   19   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    7   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34                                                       
CONECT   43   30   44                                                       
CONECT   44   43    4   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   57                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   49                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Value	Source
[(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-Hexahydroxy-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-2,17,20,23-tetraoxapentacyclo[16.3.1.1,.0,.0,]tricosa-4,10,12,14-tetraen-21-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₂₆O₂₃

Average Mass

802.5590 Da

Monoisotopic Mass

802.08649 Da

IUPAC Name

(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1^{7,11}.0^{4,9}.0^{10,15}]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H]2OC(=O)C3=CC(=O)[C@]4(O)OC5=C([C@H]3C4(O)O)C(=CC(O)=C5O)C(=O)O[C@H]1[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O[C@@H]2COC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)52-7-17-25-24(44)27(32(53-17)56-29(46)9-3-14(37)22(42)15(38)4-9)55-30(47)10-5-16(39)23(43)26-19(10)20-11(31(48)54-25)6-18(40)34(51,57-26)33(20,49)50/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,7H2/t17-,20+,24+,25-,27-,32+,34+/m1/s1

InChI Key

MEFHUHXFKQKEBA-MULDTPMHSA-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

Not Available

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
Tetracarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzopyran
1-benzopyran
Benzoate ester
Chromane
Benzenetriol
Pyrogallol derivative
Benzoic acid or derivatives
Benzoyl
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Lactone
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl hydrate
Carboxylic acid derivative
Alcohol
Organic oxygen compound
Organooxygen 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	1.34	ChemAxon
pKa (Strongest Acidic)	5.66	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	383.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	175.71 m³·mol⁻¹	ChemAxon
Polarizability	69.12 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	Yes	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

163037879

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate (NP0301515)

MOL for NP0301515 ((1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0301515 ((1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0301515 ((1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0301515 ((1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate)

PDB for NP0301515 ((1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0301515 ((1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0301515 ((1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0301515 ((1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate)

Structure for NP0301515 ((1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0301515 ((1s,7r,9r,18r,19s,21r,22s)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-21-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate)