NP-MRD: Showing NP-Card for Nobotanin H (NP0074275)

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Record Information

Version

1.0

Created at

2022-04-28 19:26:00 UTC

Updated at

2022-04-28 19:26:00 UTC

NP-MRD ID

NP0074275

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nobotanin H

Description

3,4,5-Trihydroxy-2-{[(10S,11S,13R,14S,15R)-3,4,5,21,22-pentahydroxy-8,17-dioxo-14-(3,4,5-trihydroxy-2-{[(1R,2S,19S,20S,22S)-8,9,12,13,14,28,29,30,33,34,35-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-7-yl]oxy}benzoyloxy)-11-(3,4,5-trihydroxybenzoyloxy)-13-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]Docosa-1(22),2,4,6,18,20-hexaen-20-yl]oxy}benzoic acid 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. Nobotanin H is found in Monochaetum malabathuricum and Monochaetum normale. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-2-{[(10S,11S,13R,14S,15R)-3,4,5,21,22-pentahydroxy-8,17-dioxo-14-(3,4,5-trihydroxy-2-{[(1R,2S,19S,20S,22S)-8,9,12,13,14,28,29,30,33,34,35-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-7-yl]oxy}benzoyloxy)-11-(3,4,5-trihydroxybenzoyloxy)-13-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]Docosa-1(22),2,4,6,18,20-hexaen-20-yl]oxy}benzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221262D          

146161  0  0  1  0            999 V2000
   -8.4994    6.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8844    4.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7207    5.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0921    3.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2003   -0.2819    0.0000 O   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


  Mrv1652304282221262D          

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M  END
> <DATABASE_ID>
NP0074275

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC4=C(C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)O[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]3OC4=O)[C@H]1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C89H60O57/c90-28-1-17(2-29(91)50(28)102)78(123)133-15-42-72(74-76(88(137-42)145-79(124)18-3-30(92)51(103)31(93)4-18)144-84(129)22-9-36(98)55(107)63(115)46(22)48-24(85(130)142-74)13-40(59(111)65(48)117)135-69-26(77(121)122)11-38(100)57(109)67(69)119)140-87(132)27-12-39(101)58(110)68(120)70(27)136-41-14-25-49(66(118)60(41)112)47-23(10-37(99)56(108)64(47)116)83(128)143-75-73(141-86(25)131)71-43(138-89(75)146-80(125)19-5-32(94)52(104)33(95)6-19)16-134-81(126)20-7-34(96)53(105)61(113)44(20)45-21(82(127)139-71)8-35(97)54(106)62(45)114/h1-14,42-43,71-76,88-120H,15-16H2,(H,121,122)/t42-,43+,71-,72+,73+,74-,75+,76+,88+,89+/m1/s1

> <INCHI_KEY>
POFRGFDEOBQXMX-MGJFEGOESA-N

> <FORMULA>
C89H60O57

> <MOLECULAR_WEIGHT>
2041.402

> <EXACT_MASS>
2040.179635272

> <JCHEM_ACCEPTOR_COUNT>
45

> <JCHEM_ATOM_COUNT>
206

> <JCHEM_AVERAGE_POLARIZABILITY>
180.14292402621658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
32

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-2-{[(10S,11S,13R,14S,15R)-3,4,5,21,22-pentahydroxy-8,17-dioxo-14-(3,4,5-trihydroxy-2-{[(1R,2S,19S,20S,22S)-8,9,12,13,14,28,29,30,33,34,35-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-7-yl]oxy}benzoyloxy)-11-(3,4,5-trihydroxybenzoyloxy)-13-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(18),2(7),3,5,19,21-hexaen-20-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
8.184245175

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
16

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
6.43657122442176

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4470343153677208

> <JCHEM_PKA_STRONGEST_BASIC>
-5.910939428880032

> <JCHEM_POLAR_SURFACE_AREA>
964.3500000000007

> <JCHEM_REFRACTIVITY>
462.3890999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-2-{[(10S,11S,13R,14S,15R)-3,4,5,21,22-pentahydroxy-8,17-dioxo-14-(3,4,5-trihydroxy-2-{[(1R,2S,19S,20S,22S)-8,9,12,13,14,28,29,30,33,34,35-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-7-yl]oxy}benzoyloxy)-11-(3,4,5-trihydroxybenzoyloxy)-13-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(18),2(7),3,5,19,21-hexaen-20-yl]oxy}benzoic acid

> <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  O   UNK     0     -15.865  12.715   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -14.972  11.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.611  10.060   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.718   8.806   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.185   8.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.545  10.354   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.439  11.608   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -12.799  13.009   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -11.012  10.501   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -11.816   8.247   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.045   6.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.505   6.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.736   8.248   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.506   9.582   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.046   9.581   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.420  10.988   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.736  10.916   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.196   8.249   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -11.118   5.376   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.663   4.872   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -12.011   4.121   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -13.241   2.926   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.953   3.839   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.068   4.902   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -16.431   6.398   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -15.928   7.854   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -17.183   8.747   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -15.961   2.675   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -15.457   1.220   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.945   0.929   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.936   2.093   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -11.424   1.802   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -11.119   0.969   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -11.729  -1.440   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.408   0.056   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.904  -1.399   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.912  -2.563   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.424  -2.272   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.928  -0.817   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.797   0.717   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -13.441  -0.526   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -12.432  -3.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.928  -4.892   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.416  -5.183   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.408  -4.019   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.896  -4.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -9.912  -6.638   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -12.936  -6.056   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.392  -1.690   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.383  -0.526   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.887   0.929   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.400   1.220   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.879   2.093   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.367   1.802   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.863   0.347   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.351   0.056   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.343   1.220   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.847   2.675   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.359   2.966   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.863   4.421   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.375   4.712   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.855   5.585   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -3.359   7.041   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.871   7.332   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -5.375   8.787   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -4.367   9.951   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.855   9.660   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -2.351   8.205   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.838   7.914   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -0.453   8.879   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -0.533  11.155   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       1.682   8.787   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.690   9.951   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.186  11.406   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.674  11.697   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.334  10.533   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       0.170   9.078   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -1.847  10.824   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       0.170  13.152   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       1.178  14.316   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       2.690  14.025   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       3.194  12.570   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       4.706  12.279   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       3.698  15.190   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       0.674  15.772   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       4.202   9.660   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       4.706   8.205   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       3.698   7.041   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       2.186   7.332   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       4.202   5.585   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0       5.715   5.294   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       6.723   6.459   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       8.235   6.168   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       8.739   4.712   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       7.731   3.548   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       6.219   3.839   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       5.211   2.675   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0       3.698   2.966   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       5.715   1.220   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      10.251   4.421   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       9.243   7.332   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       6.020   8.536   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       6.219   7.914   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       5.211  10.824   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -4.871  11.406   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      -3.863  12.570   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      -2.351  12.279   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0      -4.367  14.025   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      -5.879  14.316   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -6.383  15.772   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      -5.375  16.936   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      -3.863  16.645   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      -3.359  15.190   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      -2.855  17.809   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      -5.879  18.391   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      -7.896  16.063   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0      -5.879   6.168   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0      -7.392   6.459   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0      -8.400   5.294   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0      -7.896   3.839   0.000  0.00  0.00           O+0
HETATM  121  C   UNK     0      -9.912   5.585   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0     -10.920   4.421   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0     -12.432   4.712   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0     -12.936   6.168   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0     -11.928   7.332   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0     -10.416   7.041   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0     -12.432   8.787   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0     -14.449   6.459   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0     -13.441   3.548   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0       0.170   0.929   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      -1.847  -1.399   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      -4.871  -0.817   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      -5.331  -1.651   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      -6.887  -3.145   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0     -16.465   0.056   0.000  0.00  0.00           O+0
HETATM  136  C   UNK     0     -17.977   0.347   0.000  0.00  0.00           C+0
HETATM  137  O   UNK     0     -18.481   1.802   0.000  0.00  0.00           O+0
HETATM  138  C   UNK     0     -18.985  -0.817   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0     -18.481  -2.272   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0     -19.490  -3.437   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0     -21.002  -3.145   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0     -21.506  -1.690   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0     -20.498  -0.526   0.000  0.00  0.00           C+0
HETATM  144  O   UNK     0     -23.018  -1.399   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0     -22.010  -4.310   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0     -18.985  -4.892   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5   11   15                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19   11   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    4   27                                                  
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30  135                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   52                                                  
CONECT   36   35   37   49                                                  
CONECT   37   36   38   45                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   30                                                       
CONECT   42   38   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   37   46                                                  
CONECT   46   45                                                            
CONECT   47   44                                                            
CONECT   48   43                                                            
CONECT   49   36   50  134                                                  
CONECT   50   49   51  133                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   35                                                       
CONECT   53   51   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56  132                                                  
CONECT   56   55   57  131                                                  
CONECT   57   56   58  130                                                  
CONECT   58   57   59                                                       
CONECT   59   58   54   60                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65  117                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67  105                                                  
CONECT   67   66   68   78                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   89                                                  
CONECT   73   72   74   86                                                  
CONECT   74   73   75   82                                                  
CONECT   75   74   76   79                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   67                                                       
CONECT   79   75   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82   84                                                  
CONECT   82   81   74   83                                                  
CONECT   83   82                                                            
CONECT   84   81                                                            
CONECT   85   80                                                            
CONECT   86   73   87  104                                                  
CONECT   87   86   88  103                                                  
CONECT   88   87   89   90                                                  
CONECT   89   88   72                                                       
CONECT   90   88   91                                                       
CONECT   91   90   92   96                                                  
CONECT   92   91   93  102                                                  
CONECT   93   92   94  101                                                  
CONECT   94   93   95  100                                                  
CONECT   95   94   96                                                       
CONECT   96   95   91   97                                                  
CONECT   97   96   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97                                                            
CONECT  100   94                                                            
CONECT  101   93                                                            
CONECT  102   92                                                            
CONECT  103   87                                                            
CONECT  104   86                                                            
CONECT  105   66  106                                                       
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106  109  113                                                  
CONECT  109  108  110                                                       
CONECT  110  109  111  116                                                  
CONECT  111  110  112  115                                                  
CONECT  112  111  113  114                                                  
CONECT  113  112  108                                                       
CONECT  114  112                                                            
CONECT  115  111                                                            
CONECT  116  110                                                            
CONECT  117   64  118                                                       
CONECT  118  117  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   57                                                            
CONECT  131   56                                                            
CONECT  132   55                                                            
CONECT  133   50                                                            
CONECT  134   49                                                            
CONECT  135   29  136                                                       
CONECT  136  135  137  138                                                  
CONECT  137  136                                                            
CONECT  138  136  139  143                                                  
CONECT  139  138  140                                                       
CONECT  140  139  141  146                                                  
CONECT  141  140  142  145                                                  
CONECT  142  141  143  144                                                  
CONECT  143  142  138                                                       
CONECT  144  142                                                            
CONECT  145  141                                                            
CONECT  146  140                                                            
MASTER        0    0    0    0    0    0    0    0  146    0  322    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₈₉H₆₀O₅₇

Average Mass

2041.4020 Da

Monoisotopic Mass

2040.17964 Da

IUPAC Name

3,4,5-trihydroxy-2-{[(10S,11S,13R,14S,15R)-3,4,5,21,22-pentahydroxy-8,17-dioxo-14-(3,4,5-trihydroxy-2-{[(1R,2S,19S,20S,22S)-8,9,12,13,14,28,29,30,33,34,35-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-7-yl]oxy}benzoyloxy)-11-(3,4,5-trihydroxybenzoyloxy)-13-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(18),2(7),3,5,19,21-hexaen-20-yl]oxy}benzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC4=C(C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)O[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]3OC4=O)[C@H]1OC2=O

InChI Identifier

InChI=1S/C89H60O57/c90-28-1-17(2-29(91)50(28)102)78(123)133-15-42-72(74-76(88(137-42)145-79(124)18-3-30(92)51(103)31(93)4-18)144-84(129)22-9-36(98)55(107)63(115)46(22)48-24(85(130)142-74)13-40(59(111)65(48)117)135-69-26(77(121)122)11-38(100)57(109)67(69)119)140-87(132)27-12-39(101)58(110)68(120)70(27)136-41-14-25-49(66(118)60(41)112)47-23(10-37(99)56(108)64(47)116)83(128)143-75-73(141-86(25)131)71-43(138-89(75)146-80(125)19-5-32(94)52(104)33(95)6-19)16-134-81(126)20-7-34(96)53(105)61(113)44(20)45-21(82(127)139-71)8-35(97)54(106)62(45)114/h1-14,42-43,71-76,88-120H,15-16H2,(H,121,122)/t42-,43+,71-,72+,73+,74-,75+,76+,88+,89+/m1/s1

InChI Key

POFRGFDEOBQXMX-MGJFEGOESA-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
Monochaetum malabathuricum	Plant	KNApSAcK
Monochaetum normale	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
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Hydroxybenzoic acid
Benzoate ester
Pyrogallol derivative
Benzoic acid
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
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	4.32	ALOGPS
logP	8.18	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	45	ChemAxon
Hydrogen Donor Count	32	ChemAxon
Polar Surface Area	964.35 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	462.39 m³·mol⁻¹	ChemAxon
Polarizability	180.14 Å³	ChemAxon
Number of Rings	16	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

162944532

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Nobotanin H (NP0074275)

MOL for NP0074275 (Nobotanin H)

3D MOL for NP0074275 (Nobotanin H)

3D SDF for NP0074275 (Nobotanin H)

3D-SDF for NP0074275 (Nobotanin H)

PDB for NP0074275 (Nobotanin H)

3D PDB for NP0074275 (Nobotanin H)

SMILES for NP0074275 (Nobotanin H)

INCHI for NP0074275 (Nobotanin H)

Structure for NP0074275 (Nobotanin H)

3D Structure for NP0074275 (Nobotanin H)