NP-MRD: Showing NP-Card for 5-O-Galloylpunicacortein D (NP0075020)

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Record Information

Version

2.0

Created at

2022-04-28 20:20:15 UTC

Updated at

2022-04-28 20:20:15 UTC

NP-MRD ID

NP0075020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-O-Galloylpunicacortein D

Description

(10S,11R)-10-[(14S,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19,22,23,34,35-decahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]Pentatriaconta-1(27),2,4,6,15,17,19,21(30),22,24(29),28(33),34-dodecaen-11-yl 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. 5-O-Galloylpunicacortein D is found in Punica granatum . Based on a literature review very few articles have been published on (10S,11R)-10-[(14S,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19,22,23,34,35-decahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]Pentatriaconta-1(27),2,4,6,15,17,19,21(30),22,24(29),28(33),34-dodecaen-11-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222202D          

 89100  0  0  1  0            999 V2000
    5.4482   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9623   -0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677   -0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5301    0.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194   -1.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1516   -2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945   -2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -2.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -2.9529    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
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M  END

     RDKit          3D

121132  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282222202D          

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  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  1 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 38 44  1  0  0  0  0
 32 45  1  6  0  0  0
 45 46  1  6  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  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 45 55  1  0  0  0  0
 55 56  1  6  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 57 58  2  0  0  0  0
 54 59  1  1  0  0  0
 53 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 51 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  1  0  0  0  0
 60 65  1  0  0  0  0
 50 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 49 69  1  0  0  0  0
 68 70  1  0  0  0  0
 67 71  1  0  0  0  0
 66 72  1  0  0  0  0
 31 73  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 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
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 76 81  1  0  0  0  0
 80 82  1  0  0  0  0
 79 83  1  0  0  0  0
 78 84  1  0  0  0  0
 24 85  1  0  0  0  0
 23 86  1  0  0  0  0
 22 87  1  0  0  0  0
 10 88  1  0  0  0  0
  9 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]2[C@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C3C(=O)OC4=C(O)C(O)=C(C5=C(O)C(O)=C(O)C=C5C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C4C3=C(OC1=O)C(O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C55H32O34/c56-11-1-7(2-12(57)29(11)61)49(76)84-16-6-83-50(77)8-3-13(58)30(62)33(65)17(8)20-25-23-24-26(54(81)87-45(23)42(74)37(20)69)21(38(70)43(75)46(24)86-53(25)80)18-9(4-14(59)31(63)34(18)66)51(78)85-44(16)48-47-40(72)28-27(55(82)88-47)22(36(68)41(73)39(28)71)19-10(52(79)89-48)5-15(60)32(64)35(19)67/h1-5,16,40,44,47-48,56-75H,6H2/t16-,40+,44+,47-,48-/m1/s1

> <INCHI_KEY>
KEBLMJXDFCROIW-MDCWUGJWSA-N

> <FORMULA>
C55H32O34

> <MOLECULAR_WEIGHT>
1236.827

> <EXACT_MASS>
1236.07749811

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
106.8142935853385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R)-10-[(14S,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19,22,23,34,35-decahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^{2,7}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(27),2(7),3,5,15,17,19,21,23,28(33),29,34-dodecaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.541855996999999

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.794183855157424

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.11747559679924

> <JCHEM_PKA_STRONGEST_BASIC>
-4.815470940036435

> <JCHEM_POLAR_SURFACE_AREA>
588.7000000000002

> <JCHEM_REFRACTIVITY>
283.29409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R)-10-[(14S,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19,22,23,34,35-decahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^{2,7}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(27),2(7),3,5,15,17,19,21,23,28(33),29,34-dodecaen-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      10.170  -0.617   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.347  -2.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.760  -2.758   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.996  -1.841   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.820  -0.311   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.056   0.607   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.406   0.301   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.410  -2.452   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.387  -4.070   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.350  -4.900   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.936  -4.288   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.700  -5.206   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.287  -4.594   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.050  -5.512   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.110  -3.064   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.697  -2.452   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.520  -0.923   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.757  -0.005   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.580   1.525   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.107  -0.311   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.010  -3.831   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.753  -2.941   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.354  -3.585   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.212  -5.118   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.469  -6.008   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.868  -5.364   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.290  -6.846   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.911  -7.532   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.218  -8.075   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.527  -8.885   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.041  -9.168   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.555  -8.885   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.864  -8.075   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.792  -6.846   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.171  -7.532   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.214  -5.364   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.071  -3.831   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.328  -2.941   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.727  -3.585   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.870  -5.118   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.613  -6.008   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.269  -5.762   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      18.984  -2.695   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.186  -1.408   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.111 -10.321   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.956 -11.340   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.620 -12.843   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.087 -12.987   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.231 -14.256   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.557 -15.040   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.090 -14.895   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.945 -13.362   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.200 -12.470   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.056 -10.937   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.655 -10.296   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.400 -11.188   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      13.545 -12.721   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      12.290 -13.613   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.311 -10.045   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      17.601 -13.111   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.746 -14.644   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.490 -15.536   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      16.635 -17.069   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      19.146 -15.285   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      18.856 -12.219   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      13.541 -16.580   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.199 -17.336   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      10.873 -16.552   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.890 -15.012   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       9.532 -17.308   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      12.183 -18.876   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      14.866 -17.364   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      11.041 -10.708   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       9.707 -11.478   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       9.231 -12.943   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       8.374 -10.708   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       7.040 -11.478   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       5.706 -10.708   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       5.706  -9.168   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       7.040  -8.398   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       8.374  -9.168   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       5.575  -7.922   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       4.373  -8.398   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       4.373 -11.478   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       2.813  -5.762   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       3.097  -2.695   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       5.896  -1.408   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      13.526  -6.430   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      15.999  -4.594   0.000  0.00  0.00           O+0
CONECT    1    2    7   18                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    1                                                       
CONECT    8    4    9   37                                                  
CONECT    9    8   10   89                                                  
CONECT   10    9   11   88                                                  
CONECT   11   10    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    2   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17    1   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   16   22   26                                                  
CONECT   22   21   23   87                                                  
CONECT   23   22   24   86                                                  
CONECT   24   23   25   85                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   73                                                  
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36    8   38                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
CONECT   45   32   46   55                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   69                                                  
CONECT   50   49   51   66                                                  
CONECT   51   50   52   62                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   60                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   45   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   52   58                                                  
CONECT   58   57                                                            
CONECT   59   54                                                            
CONECT   60   53   61   65                                                  
CONECT   61   60   62   64                                                  
CONECT   62   61   51   63                                                  
CONECT   63   62                                                            
CONECT   64   61                                                            
CONECT   65   60                                                            
CONECT   66   50   67   72                                                  
CONECT   67   66   68   71                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68   49                                                       
CONECT   70   68                                                            
CONECT   71   67                                                            
CONECT   72   66                                                            
CONECT   73   31   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   84                                                  
CONECT   79   78   80   83                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80   76                                                       
CONECT   82   80                                                            
CONECT   83   79                                                            
CONECT   84   78                                                            
CONECT   85   24                                                            
CONECT   86   23                                                            
CONECT   87   22                                                            
CONECT   88   10                                                            
CONECT   89    9                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  200    0
END

View in JSmol

Synonyms

Value	Source
(10S,11R)-10-[(14S,15R,19S)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0,.0,]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19,22,23,34,35-decahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0,.0,.0,.0,.0,]pentatriaconta-1(27),2,4,6,15,17,19,21(30),22,24(29),28(33),34-dodecaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₅₅H₃₂O₃₄

Average Mass

1236.8270 Da

Monoisotopic Mass

1236.07750 Da

IUPAC Name

(10S,11R)-10-[(14S,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19,22,23,34,35-decahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^{2,7}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(27),2(7),3,5,15,17,19,21,23,28(33),29,34-dodecaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]2[C@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C3C(=O)OC4=C(O)C(O)=C(C5=C(O)C(O)=C(O)C=C5C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C4C3=C(OC1=O)C(O)=C2O

InChI Identifier

InChI=1S/C55H32O34/c56-11-1-7(2-12(57)29(11)61)49(76)84-16-6-83-50(77)8-3-13(58)30(62)33(65)17(8)20-25-23-24-26(54(81)87-45(23)42(74)37(20)69)21(38(70)43(75)46(24)86-53(25)80)18-9(4-14(59)31(63)34(18)66)51(78)85-44(16)48-47-40(72)28-27(55(82)88-47)22(36(68)41(73)39(28)71)19-10(52(79)89-48)5-15(60)32(64)35(19)67/h1-5,16,40,44,47-48,56-75H,6H2/t16-,40+,44+,47-,48-/m1/s1

InChI Key

KEBLMJXDFCROIW-MDCWUGJWSA-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
Punica granatum	Plant	KNApSAcK

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
Ellagic_acid
Pentacarboxylic acid or derivatives
Galloyl ester
Macrolide
7,8-dihydroxycoumarin
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Isocoumarin
Coumarin
2-benzopyran
1-benzopyran
Isochromane
Benzopyran
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	3.38	ALOGPS
logP	4.54	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	5.12	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	588.7 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	283.29 m³·mol⁻¹	ChemAxon
Polarizability	106.81 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

154496046

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5-O-Galloylpunicacortein D (NP0075020)

MOL for NP0075020 (5-O-Galloylpunicacortein D)

3D MOL for NP0075020 (5-O-Galloylpunicacortein D)

3D SDF for NP0075020 (5-O-Galloylpunicacortein D)

3D-SDF for NP0075020 (5-O-Galloylpunicacortein D)

PDB for NP0075020 (5-O-Galloylpunicacortein D)

3D PDB for NP0075020 (5-O-Galloylpunicacortein D)

SMILES for NP0075020 (5-O-Galloylpunicacortein D)

INCHI for NP0075020 (5-O-Galloylpunicacortein D)

Structure for NP0075020 (5-O-Galloylpunicacortein D)

3D Structure for NP0075020 (5-O-Galloylpunicacortein D)