NP-MRD: Showing NP-Card for Nilotinin D2 (NP0081868)

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Record Information

Version

2.0

Created at

2022-04-29 02:56:06 UTC

Updated at

2022-04-29 02:56:06 UTC

NP-MRD ID

NP0081868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nilotinin D2

Description

(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2-{2-[5-({[(10S,11S,12S,13R,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-trihydroxybenzoyloxy}-3-oxopropyl 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 D2 is found in Tamarix nilotica. Based on a literature review very few articles have been published on (1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2-{2-[5-({[(10S,11S,12S,13R,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-trihydroxybenzoyloxy}-3-oxopropyl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204562D          

112122  0  0  1  0            999 V2000
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M  END

     RDKit          3D

162172  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292204562D          

112122  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0081868

> <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](C=O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@@H]3O)=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/C68H50O44/c69-12-35(57(109-60(95)15-1-23(70)41(81)24(71)2-15)56-33(80)13-103-63(98)18-7-28(75)44(84)49(89)37(18)39-20(65(100)108-56)9-30(77)46(86)51(39)91)106-67(102)22-11-32(79)48(88)53(93)55(22)105-34-6-17(5-27(74)43(34)83)62(97)112-68-54(94)59(111-61(96)16-3-25(72)42(82)26(73)4-16)58-36(107-68)14-104-64(99)19-8-29(76)45(85)50(90)38(19)40-21(66(101)110-58)10-31(78)47(87)52(40)92/h1-12,33,35-36,54,56-59,68,70-94H,13-14H2/t33-,35+,36+,54-,56-,57-,58-,59-,68+/m0/s1

> <INCHI_KEY>
TUMMIXFZPRGUBO-UAYBCKTDSA-N

> <FORMULA>
C68H50O44

> <MOLECULAR_WEIGHT>
1571.104

> <EXACT_MASS>
1570.16749489

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
138.77154067215105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11S,12S,13R,15R)-13-{3-[6-({[(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoyloxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.554497068999998

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.274892057082464

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.573685823008385

> <JCHEM_PKA_STRONGEST_BASIC>
-5.910966860576633

> <JCHEM_POLAR_SURFACE_AREA>
751.6800000000004

> <JCHEM_REFRACTIVITY>
355.74489999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11S,12S,13R,15R)-13-{3-[6-({[(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoyloxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-11-yl 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       4.995 -45.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.033 -43.936   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.511 -44.167   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.950 -45.602   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.912 -46.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.434 -46.573   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.396 -47.775   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.919 -47.544   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.479 -46.109   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.881 -48.746   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.403 -48.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.365 -49.717   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804 -51.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.282 -51.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.320 -50.181   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.721 -52.818   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.766 -52.354   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.887 -49.486   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.071 -48.336   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.376 -49.711   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.500 -50.764   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.049 -50.492   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.490 -50.431   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.751 -49.548   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.336 -48.123   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.056 -46.609   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.431 -45.914   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.003 -45.485   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.491 -45.110   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.862 -47.916   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.804 -49.135   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.220 -50.560   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.693 -50.766   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.109 -52.191   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.162 -51.778   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.330 -48.928   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.312 -51.733   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.595 -53.096   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.944 -53.157   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.766 -51.855   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.661 -54.520   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.417 -54.399   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.265 -52.943   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.594 -42.501   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.632 -41.299   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.109 -41.530   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.192 -39.864   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.231 -38.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.791 -37.227   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.314 -36.996   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.276 -38.198   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.715 -39.633   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.798 -37.967   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.874 -35.561   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.829 -36.025   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.307 -36.256   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.345 -35.054   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.178 -35.285   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.738 -36.720   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.776 -37.922   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.746 -37.691   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.708 -38.893   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.337 -39.357   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -3.261 -36.951   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.906 -33.619   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.428 -33.388   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.056 -32.417   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.504 -30.982   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.458 -29.780   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.103 -28.345   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.774 -28.128   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.079 -28.947   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       4.260 -27.959   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       3.686 -26.530   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       2.147 -26.587   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       4.196 -24.924   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       3.208 -23.742   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       1.691 -24.007   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.510 -24.995   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       1.162 -25.453   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       2.700 -25.389   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -0.885 -27.164   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -0.937 -24.465   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -1.201 -22.948   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -0.020 -21.960   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       1.426 -22.490   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       2.608 -21.502   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -0.284 -20.443   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -2.647 -22.419   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       3.737 -22.296   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       5.255 -22.031   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       6.242 -23.213   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       5.713 -24.659   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0       7.759 -22.948   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       5.784 -20.585   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       3.163 -20.867   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       1.623 -26.596   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -1.980 -30.011   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      -2.942 -28.809   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      -2.381 -27.374   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      -4.464 -29.040   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      -5.025 -30.475   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      -6.547 -30.706   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -7.509 -29.504   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -6.949 -28.069   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -5.426 -27.838   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      -7.911 -26.867   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -9.032 -29.735   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      -7.108 -32.141   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0       2.027 -30.751   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0       2.989 -31.953   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       6.517 -44.907   0.000  0.00  0.00           O+0
CONECT    1    2    6  112                                                  
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  110                                                  
CONECT   69   68   70   98                                                  
CONECT   70   69   71   82                                                  
CONECT   71   70   72   97                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   93                                                  
CONECT   77   76   78   90                                                  
CONECT   78   77   79   86                                                  
CONECT   79   78   80   83                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   70                                                       
CONECT   83   79   84                                                       
CONECT   84   83   85   89                                                  
CONECT   85   84   86   88                                                  
CONECT   86   85   78   87                                                  
CONECT   87   86                                                            
CONECT   88   85                                                            
CONECT   89   84                                                            
CONECT   90   77   91   96                                                  
CONECT   91   90   92   95                                                  
CONECT   92   91   93   94                                                  
CONECT   93   92   76                                                       
CONECT   94   92                                                            
CONECT   95   91                                                            
CONECT   96   90                                                            
CONECT   97   71                                                            
CONECT   98   69   99                                                       
CONECT   99   98  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99  102  106                                                  
CONECT  102  101  103                                                       
CONECT  103  102  104  109                                                  
CONECT  104  103  105  108                                                  
CONECT  105  104  106  107                                                  
CONECT  106  105  101                                                       
CONECT  107  105                                                            
CONECT  108  104                                                            
CONECT  109  103                                                            
CONECT  110   68  111                                                       
CONECT  111  110                                                            
CONECT  112    1                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  244    0
END

View in JSmol

Synonyms

Value

Source

(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2-{2-[5-({[(10S,11S,12S,13R,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-trihydroxybenzoyloxy}-3-oxopropyl 3,4,5-trihydroxybenzoic acid

Generator

Chemical Formula

C₆₈H₅₀O₄₄

Average Mass

1571.1040 Da

Monoisotopic Mass

1570.16749 Da

IUPAC Name

(10S,11S,12S,13R,15R)-13-{3-[6-({[(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoyloxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-11-yl 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](C=O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@@H]3O)=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/C68H50O44/c69-12-35(57(109-60(95)15-1-23(70)41(81)24(71)2-15)56-33(80)13-103-63(98)18-7-28(75)44(84)49(89)37(18)39-20(65(100)108-56)9-30(77)46(86)51(39)91)106-67(102)22-11-32(79)48(88)53(93)55(22)105-34-6-17(5-27(74)43(34)83)62(97)112-68-54(94)59(111-61(96)16-3-25(72)42(82)26(73)4-16)58-36(107-68)14-104-64(99)19-8-29(76)45(85)50(90)38(19)40-21(66(101)110-58)10-31(78)47(87)52(40)92/h1-12,33,35-36,54,56-59,68,70-94H,13-14H2/t33-,35+,36+,54-,56-,57-,58-,59-,68+/m0/s1

InChI Key

TUMMIXFZPRGUBO-UAYBCKTDSA-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
Carbonyl group
Aldehyde
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	3.9	ALOGPS
logP	4.55	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.57	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	751.68 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	355.74 m³·mol⁻¹	ChemAxon
Polarizability	138.77 Å³	ChemAxon
Number of Rings	11	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

163106081

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Nilotinin D2 (NP0081868)

MOL for NP0081868 (Nilotinin D2)

3D MOL for NP0081868 (Nilotinin D2)

3D SDF for NP0081868 (Nilotinin D2)

3D-SDF for NP0081868 (Nilotinin D2)

PDB for NP0081868 (Nilotinin D2)

3D PDB for NP0081868 (Nilotinin D2)

SMILES for NP0081868 (Nilotinin D2)

INCHI for NP0081868 (Nilotinin D2)

Structure for NP0081868 (Nilotinin D2)

3D Structure for NP0081868 (Nilotinin D2)