NP-MRD: Showing NP-Card for Nilotinin D1 (NP0081867)

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Record Information

Version

2.0

Created at

2022-04-29 02:56:03 UTC

Updated at

2022-04-29 02:56:03 UTC

NP-MRD ID

NP0081867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nilotinin D1

Description

(10S,11R,12S,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-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-12-yl 2-[5-({[(10S,11S,12S,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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]oxy}carbonyl)-2,3-dihydroxyphenoxy]-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. Nilotinin D1 is found in Tamarix nilotica. Based on a literature review very few articles have been published on (10S,11R,12S,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-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-12-yl 2-[5-({[(10S,11S,12S,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204562D          

123135  0  0  1  0            999 V2000
   -8.2159   -0.0231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

177189  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292204562D          

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M  END
> <DATABASE_ID>
NP0081867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@H](OC(=O)C2=CC(OC3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)O[C@@H]4[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]2[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(103)119-62-58(102)74(115-38-14-112-69(107)20-9-32(83)48(92)53(97)40(20)42-22(71(109)117-60(38)62)11-34(85)50(94)55(42)99)122-68(106)19-7-31(82)47(91)37(8-19)114-59-24(13-36(87)52(96)57(59)101)73(111)121-64-63(120-66(104)17-3-27(78)45(89)28(79)4-17)61-39(116-75(64)123-67(105)18-5-29(80)46(90)30(81)6-18)15-113-70(108)21-10-33(84)49(93)54(98)41(21)43-23(72(110)118-61)12-35(86)51(95)56(43)100/h1-13,38-39,58,60-64,74-102H,14-15H2/t38-,39-,58+,60+,61+,62+,63-,64+,74+,75-/m1/s1

> <INCHI_KEY>
MUVWEAQKLNIORL-PXDPWJQZSA-N

> <FORMULA>
C75H54O48

> <MOLECULAR_WEIGHT>
1723.209

> <EXACT_MASS>
1722.178453499

> <JCHEM_ACCEPTOR_COUNT>
38

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
148.44618518744588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
27

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,12S,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-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-12-yl 2-[5-({[(10S,11S,12S,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
6.7749222976666665

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.274987902415775

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.574246305750448

> <JCHEM_PKA_STRONGEST_BASIC>
-5.91094677421317

> <JCHEM_POLAR_SURFACE_AREA>
810.6000000000005

> <JCHEM_REFRACTIVITY>
390.08739999999966

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,12S,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-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-12-yl 2-[5-({[(10S,11S,12S,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -15.336  -0.043   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.117   1.481   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -16.328   2.433   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -17.757   1.861   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.977   0.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.766  -0.616   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -16.985  -2.140   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -15.775  -3.092   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -14.345  -2.519   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -15.994  -4.616   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.783  -5.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.003  -7.092   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.432  -7.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.643  -6.713   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.424  -5.188   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -19.072  -7.285   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -16.651  -9.189   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.792  -8.044   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -18.985  -0.827   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -20.463  -1.261   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -20.463  -2.801   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -21.940  -0.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -22.949   0.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -23.168   1.861   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -22.528   3.262   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -21.233   4.094   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -21.667   5.572   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -19.693   4.094   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -18.397   3.262   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.422   4.516   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.955   4.370   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.594   2.969   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -24.701   1.714   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -25.341   0.314   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -27.127   2.822   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -25.848   5.624   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -24.461   0.045   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -24.965  -1.410   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -23.956  -2.574   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -22.444  -2.283   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -24.460  -4.029   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -26.477  -1.702   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -25.995  -0.087   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.688   2.054   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -12.477   1.102   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -12.696  -0.423   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -11.047   1.674   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.837   0.722   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.407   1.294   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.188   2.819   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.398   3.771   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.828   3.198   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.179   5.295   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.758   3.391   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.197   0.342   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.416  -1.182   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.205  -2.134   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.424  -3.658   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.854  -4.231   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.065  -3.279   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.845  -1.754   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -10.056  -0.802   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.494  -3.851   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -8.073  -5.755   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -4.776  -1.562   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.556  -0.037   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -3.565  -2.514   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -2.135  -1.941   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.925  -2.893   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.505  -2.321   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.724  -0.796   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -0.487   0.156   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -1.916  -0.417   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -3.127   0.535   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -2.908   2.059   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -4.118   3.011   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -1.478   2.632   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -1.259   4.156   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.171   4.728   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       1.382   3.777   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       1.162   2.252   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -0.267   1.680   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       2.373   1.300   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       2.811   4.349   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       0.390   6.253   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       1.733   0.367   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       3.210   0.801   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       4.688   0.367   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0       5.520   1.663   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       5.696  -0.796   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       5.915  -2.321   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       5.276  -3.722   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       3.980  -4.554   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       2.440  -4.554   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       2.006  -6.032   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       1.145  -3.722   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0       4.053  -6.092   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       5.422  -6.798   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       6.718  -5.966   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       6.644  -4.427   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0       7.940  -3.595   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       8.087  -6.671   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       5.495  -8.336   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0       7.345  -2.893   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       8.556  -1.941   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       8.336  -0.417   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       6.907   0.156   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0       9.547   0.535   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       9.985  -2.514   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       8.707  -3.612   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      -1.144  -4.417   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0      -2.574  -4.990   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0      -3.784  -4.038   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0      -2.793  -6.514   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -1.582  -7.466   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      -1.801  -8.990   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      -3.231  -9.563   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      -4.442  -8.611   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      -4.223  -7.087   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0      -5.871  -9.183   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      -3.450 -11.087   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      -0.591  -9.942   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0     -14.126  -0.995   0.000  0.00  0.00           O+0
CONECT    1    2    6  123                                                  
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18   12                                                            
CONECT   19    5   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   40                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28    4                                                       
CONECT   30   25   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   24   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   23   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   22                                                       
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   37                                                            
CONECT   44    2   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51                                                            
CONECT   54   50                                                            
CONECT   55   49   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   60   56   62                                                  
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   57   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70  111                                                  
CONECT   70   69   71   96                                                  
CONECT   71   70   72   86                                                  
CONECT   72   71   73                                                       
CONECT   73   72   68   74                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   82                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   85                                                  
CONECT   80   79   81   84                                                  
CONECT   81   80   82   83                                                  
CONECT   82   81   77                                                       
CONECT   83   81                                                            
CONECT   84   80                                                            
CONECT   85   79                                                            
CONECT   86   71   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91  107                                                  
CONECT   91   90   92  104                                                  
CONECT   92   91   93  100                                                  
CONECT   93   92   94   97                                                  
CONECT   94   93   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94   70                                                       
CONECT   97   93   98                                                       
CONECT   98   97   99  103                                                  
CONECT   99   98  100  102                                                  
CONECT  100   99   92  101                                                  
CONECT  101  100                                                            
CONECT  102   99                                                            
CONECT  103   98                                                            
CONECT  104   91  105  110                                                  
CONECT  105  104  106  109                                                  
CONECT  106  105  107  108                                                  
CONECT  107  106   90                                                       
CONECT  108  106                                                            
CONECT  109  105                                                            
CONECT  110  104                                                            
CONECT  111   69  112                                                       
CONECT  112  111  113  114                                                  
CONECT  113  112                                                            
CONECT  114  112  115  119                                                  
CONECT  115  114  116                                                       
CONECT  116  115  117  122                                                  
CONECT  117  116  118  121                                                  
CONECT  118  117  119  120                                                  
CONECT  119  118  114                                                       
CONECT  120  118                                                            
CONECT  121  117                                                            
CONECT  122  116                                                            
CONECT  123    1                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  270    0
END

View in JSmol

Synonyms

Value

Source

(10S,11R,12S,13R,15R)-3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-[5-({[(10S,11S,12S,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid

Generator

Chemical Formula

C₇₅H₅₄O₄₈

Average Mass

1723.2090 Da

Monoisotopic Mass

1722.17845 Da

IUPAC Name

(10S,11R,12S,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-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-12-yl 2-[5-({[(10S,11S,12S,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@H](OC(=O)C2=CC(OC3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)O[C@@H]4[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]2[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(103)119-62-58(102)74(115-38-14-112-69(107)20-9-32(83)48(92)53(97)40(20)42-22(71(109)117-60(38)62)11-34(85)50(94)55(42)99)122-68(106)19-7-31(82)47(91)37(8-19)114-59-24(13-36(87)52(96)57(59)101)73(111)121-64-63(120-66(104)17-3-27(78)45(89)28(79)4-17)61-39(116-75(64)123-67(105)18-5-29(80)46(90)30(81)6-18)15-113-70(108)21-10-33(84)49(93)54(98)41(21)43-23(72(110)118-61)12-35(86)51(95)56(43)100/h1-13,38-39,58,60-64,74-102H,14-15H2/t38-,39-,58+,60+,61+,62+,63-,64+,74+,75-/m1/s1

InChI Key

MUVWEAQKLNIORL-PXDPWJQZSA-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
Tamarix nilotica	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
Diphenylether
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
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
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	4.12	ALOGPS
logP	6.77	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.57	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	38	ChemAxon
Hydrogen Donor Count	27	ChemAxon
Polar Surface Area	810.6 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	390.09 m³·mol⁻¹	ChemAxon
Polarizability	148.45 Å³	ChemAxon
Number of Rings	13	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

162967722

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Nilotinin D1 (NP0081867)

MOL for NP0081867 (Nilotinin D1)

3D MOL for NP0081867 (Nilotinin D1)

3D SDF for NP0081867 (Nilotinin D1)

3D-SDF for NP0081867 (Nilotinin D1)

PDB for NP0081867 (Nilotinin D1)

3D PDB for NP0081867 (Nilotinin D1)

SMILES for NP0081867 (Nilotinin D1)

INCHI for NP0081867 (Nilotinin D1)

Structure for NP0081867 (Nilotinin D1)

3D Structure for NP0081867 (Nilotinin D1)