NP-MRD: Showing NP-Card for Rugosin F (NP0074296)

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Record Information

Version

2.0

Created at

2022-04-28 19:27:18 UTC

Updated at

2022-04-28 19:27:18 UTC

NP-MRD ID

NP0074296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rugosin F

Description

(10R,11R,12S,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxy-2-{[(1R,2R,19R,20R,22S)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}benzoate 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. Rugosin F is found in Rosa rugosa . Based on a literature review very few articles have been published on (10R,11R,12S,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxy-2-{[(1R,2R,19R,20R,22S)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221272D          

134148  0  0  1  0            999 V2000
   -3.5409    6.6011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8407    7.1947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3622    6.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7049    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4517    6.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1242    8.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    9.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    8.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282221272D          

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 62133  1  0  0  0  0
 61134  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]4O[C@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-32(89)50(98)57(105)41(19)42-20(76(117)127-65)8-33(90)51(99)58(42)106)126-82(69(67)131-72(113)17-3-28(85)48(96)29(86)4-17)134-80(121)25-12-37(94)55(103)63(111)64(25)124-38-13-24-46(62(110)56(38)104)45-21(9-34(91)54(102)61(45)109)77(118)128-66-40(15-123-75(24)116)125-81(133-73(114)18-5-30(87)49(97)31(88)6-18)70-68(66)130-78(119)22-10-35(92)52(100)59(107)43(22)44-23(79(120)132-70)11-36(93)53(101)60(44)108/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65+,66+,67+,68+,69-,70+,81+,82-/m0/s1

> <INCHI_KEY>
WQSFEIDPCLZFCW-ATWHEFESSA-N

> <FORMULA>
C82H56O52

> <MOLECULAR_WEIGHT>
1873.298

> <EXACT_MASS>
1872.173762043

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
165.10748907267796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,12S,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3,4,5-trihydroxy-2-{[(1R,2R,19R,20R,22S)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-28-yl]oxy}benzoate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
7.633505727333333

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.20475299820074

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.547236690260342

> <JCHEM_PKA_STRONGEST_BASIC>
-5.911117228799115

> <JCHEM_POLAR_SURFACE_AREA>
877.3600000000006

> <JCHEM_REFRACTIVITY>
424.9302999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R,12S,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3,4,5-trihydroxy-2-{[(1R,2R,19R,20R,22S)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-28-yl]oxy}benzoate

> <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      -6.610  12.322   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.970  13.723   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.863  14.977   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.396  14.831   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.036  13.430   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.143  12.176   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.782  10.775   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.177  11.267   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.570  11.744   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.955   9.228   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.488   9.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.382  10.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.742  11.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.209  11.883   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -10.315  10.628   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -10.569  13.284   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -13.635  12.991   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -15.168  12.845   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -15.808  11.444   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.915  10.189   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -15.554   8.789   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -17.341  11.297   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -16.061  14.099   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -13.128   7.680   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.235   6.426   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.702   6.572   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.062   7.973   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.808   5.318   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.874   5.025   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -14.661   7.534   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.290  16.085   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.650  17.486   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.117  17.633   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.543  18.741   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.076  18.594   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.969  19.849   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.330  21.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.797  21.396   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.903  20.142   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.157  22.797   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.223  22.504   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.502  19.702   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.674  14.556   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.134  14.556   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.839  13.723   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.675  14.731   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.199  12.322   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.418  10.798   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.427   9.634   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.904   9.200   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.382   9.634   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.215   8.338   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.390  10.798   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.267   7.703   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.153   6.641   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.675   7.075   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.312   8.571   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.165   9.005   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.561   6.012   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.516   5.144   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.208   9.846   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.583  10.557   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.441  11.942   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.231  12.894   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.871  12.515   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       3.090  14.039   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.879  14.991   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.099  16.515   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.528  17.088   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.739  16.136   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.520  14.612   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.730  13.660   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       5.511  12.135   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       7.160  14.232   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       8.370  13.280   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       8.151  11.756   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       9.362  10.804   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      10.791  11.376   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      11.011  12.900   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       9.800  13.852   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      12.019  14.064   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      13.497  14.498   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      14.974  14.064   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      15.807  15.360   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      15.983  12.900   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      16.202  11.376   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      17.632  10.804   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      18.842  11.756   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      18.623  13.280   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      17.193  13.852   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      19.834  14.232   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      20.272  11.183   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      17.851   9.279   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      15.562   9.975   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      14.267   9.143   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      12.727   9.143   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      12.293   7.665   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      11.431   9.975   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      14.340   7.604   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      15.709   6.899   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      17.004   7.731   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      16.931   9.270   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      18.366   8.711   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      18.373   7.026   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      15.782   5.360   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       9.143   9.279   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      10.353   8.327   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      11.783   8.900   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      10.134   6.803   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      11.344   5.851   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      11.125   4.327   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       9.696   3.754   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       8.485   4.706   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       8.704   6.231   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0       7.055   4.134   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       9.476   2.230   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      12.336   3.375   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       6.722  11.183   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0       6.502   9.659   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0       7.713   8.707   0.000  0.00  0.00           O+0
HETATM  121  C   UNK     0       5.073   9.087   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0       4.853   7.562   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0       3.424   6.990   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0       2.213   7.942   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0       2.432   9.466   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0       3.862  10.039   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0       1.222  10.418   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       0.784   7.370   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0       3.205   5.466   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0       3.747  18.612   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0       0.888  17.467   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0       0.450  14.419   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0       1.642   8.936   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0       0.897   8.773   0.000  0.00  0.00           O+0
CONECT    1    2    6   53                                                  
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   27                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5                                                       
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   11   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   10                                                       
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31    4   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43    2   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   64                                                  
CONECT   48   47   49   61                                                  
CONECT   49   48   50   57                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    1                                                       
CONECT   54   50   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   49   58                                                  
CONECT   58   57                                                            
CONECT   59   56                                                            
CONECT   60   55                                                            
CONECT   61   48   62  134                                                  
CONECT   62   61   63  133                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63   47                                                       
CONECT   65   63   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68  132                                                  
CONECT   68   67   69  131                                                  
CONECT   69   68   70  130                                                  
CONECT   70   69   71                                                       
CONECT   71   70   66   72                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77  118                                                  
CONECT   77   76   78  106                                                  
CONECT   78   77   79   98                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79   75                                                       
CONECT   81   79   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86   90                                                  
CONECT   86   85   87   94                                                  
CONECT   87   86   88   93                                                  
CONECT   88   87   89   92                                                  
CONECT   89   88   90   91                                                  
CONECT   90   89   85                                                       
CONECT   91   89                                                            
CONECT   92   88                                                            
CONECT   93   87                                                            
CONECT   94   86   95  102                                                  
CONECT   95   94   96   99                                                  
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96   78                                                       
CONECT   99   95  100                                                       
CONECT  100   99  101  105                                                  
CONECT  101  100  102  104                                                  
CONECT  102  101   94  103                                                  
CONECT  103  102                                                            
CONECT  104  101                                                            
CONECT  105  100                                                            
CONECT  106   77  107                                                       
CONECT  107  106  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107  110  114                                                  
CONECT  110  109  111                                                       
CONECT  111  110  112  117                                                  
CONECT  112  111  113  116                                                  
CONECT  113  112  114  115                                                  
CONECT  114  113  109                                                       
CONECT  115  113                                                            
CONECT  116  112                                                            
CONECT  117  111                                                            
CONECT  118   76  119                                                       
CONECT  119  118  120  121                                                  
CONECT  120  119                                                            
CONECT  121  119  122  126                                                  
CONECT  122  121  123                                                       
CONECT  123  122  124  129                                                  
CONECT  124  123  125  128                                                  
CONECT  125  124  126  127                                                  
CONECT  126  125  121                                                       
CONECT  127  125                                                            
CONECT  128  124                                                            
CONECT  129  123                                                            
CONECT  130   69                                                            
CONECT  131   68                                                            
CONECT  132   67                                                            
CONECT  133   62                                                            
CONECT  134   61                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  296    0
END

View in JSmol

Synonyms

Value

Source

(10R,11R,12S,13S,15S)-3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxy-2-{[(1R,2R,19R,20R,22S)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0,.0,.0,.0,.0,]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}benzoic acid

Generator

Chemical Formula

C₈₂H₅₆O₅₂

Average Mass

1873.2980 Da

Monoisotopic Mass

1872.17376 Da

IUPAC Name

(10R,11R,12S,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3,4,5-trihydroxy-2-{[(1R,2R,19R,20R,22S)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-28-yl]oxy}benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]4O[C@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12

InChI Identifier

InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-32(89)50(98)57(105)41(19)42-20(76(117)127-65)8-33(90)51(99)58(42)106)126-82(69(67)131-72(113)17-3-28(85)48(96)29(86)4-17)134-80(121)25-12-37(94)55(103)63(111)64(25)124-38-13-24-46(62(110)56(38)104)45-21(9-34(91)54(102)61(45)109)77(118)128-66-40(15-123-75(24)116)125-81(133-73(114)18-5-30(87)49(97)31(88)6-18)70-68(66)130-78(119)22-10-35(92)52(100)59(107)43(22)44-23(79(120)132-70)11-36(93)53(101)60(44)108/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65+,66+,67+,68+,69-,70+,81+,82-/m0/s1

InChI Key

WQSFEIDPCLZFCW-ATWHEFESSA-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
Rosa rugosa	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
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.15	ALOGPS
logP	7.63	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.55	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	877.36 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	424.93 m³·mol⁻¹	ChemAxon
Polarizability	165.11 Å³	ChemAxon
Number of Rings	15	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

162985710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rugosin F (NP0074296)

MOL for NP0074296 (Rugosin F)

3D MOL for NP0074296 (Rugosin F)

3D SDF for NP0074296 (Rugosin F)

3D-SDF for NP0074296 (Rugosin F)

PDB for NP0074296 (Rugosin F)

3D PDB for NP0074296 (Rugosin F)

SMILES for NP0074296 (Rugosin F)

INCHI for NP0074296 (Rugosin F)

Structure for NP0074296 (Rugosin F)

3D Structure for NP0074296 (Rugosin F)