NP-MRD: Showing NP-Card for (1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone (NP0254088)

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Record Information

Version

2.0

Created at

2022-09-07 18:08:39 UTC

Updated at

2022-09-07 18:08:40 UTC

NP-MRD ID

NP0254088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone

Description

(1R,2S,19S,20S,21S)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]Nonatriaconta-5,7,9,11,13,15,25,27,29,31,33,35-dodecaene-4,17,24,37-tetrone 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. (1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone is found in Eucalyptus delegatensis. Based on a literature review very few articles have been published on (1R,2S,19S,20S,21S)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]Nonatriaconta-5,7,9,11,13,15,25,27,29,31,33,35-dodecaene-4,17,24,37-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220082D          

 56 62  0  0  1  0            999 V2000
    7.5443    5.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    5.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    4.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    4.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.7389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7342    5.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    6.1421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4641    6.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 43 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
  6  5  1  0
 54 29  1  0
 22 21  1  0
 11 19  1  0
 41 33  1  0
 49 42  1  0
 56 80  1  0
 55 79  1  1
  5 59  1  6
  4 57  1  0
  4 58  1  0
 28 68  1  0
 26 67  1  0
 24 66  1  0
 22 65  1  0
 18 64  1  0
 16 63  1  0
 14 62  1  0
 12 61  1  0
  7 60  1  6
 29 69  1  1
 34 70  1  0
 36 71  1  0
 38 72  1  0
 40 73  1  0
 44 74  1  0
 46 75  1  0
 48 76  1  0
 50 77  1  0
 54 78  1  1
M  END


  Mrv1652309072220082D          

 56 62  0  0  1  0            999 V2000
    7.5443    5.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    5.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    4.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    4.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.7389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7342    5.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    6.1421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4641    6.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0780    6.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    7.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    7.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    7.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    8.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3544    8.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    8.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945    7.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047    7.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    5.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945    5.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346    4.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    4.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7848    4.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5148    5.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3249    5.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9747    6.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    6.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    5.9861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8439    6.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    5.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    7.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    7.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    8.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    9.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    8.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    8.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    7.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    6.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    6.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    5.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    4.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    4.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    3.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    5.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    5.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    5.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    6.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    5.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    6.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    5.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    5.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6540    4.5829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3839    3.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 54 53  1  6  0  0  0
 29 54  1  0  0  0  0
 54 55  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0254088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H](O2)[C@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O22/c35-10-1-6-15(24(44)19(10)39)18-9(4-13(38)22(42)27(18)47)33(51)56-34-29-28(23(43)14(53-34)5-52-30(6)48)54-31(49)7-2-11(36)20(40)25(45)16(7)17-8(32(50)55-29)3-12(37)21(41)26(17)46/h1-4,14,23,28-29,34-47H,5H2/t14-,23-,28-,29-,34+/m0/s1

> <INCHI_KEY>
HVXQPVRDPFKKHP-RNVDCTPUSA-N

> <FORMULA>
C34H24O22

> <MOLECULAR_WEIGHT>
784.544

> <EXACT_MASS>
784.075922413

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
68.78883839811323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,19S,20S,21S)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0^{2,19}.0^{5,10}.0^{11,16}.0^{25,30}.0^{31,36}]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone

> <JCHEM_LOGP>
1.9538354086666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.684602774812502

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2462140490912

> <JCHEM_PKA_STRONGEST_BASIC>
-6.173415429447929

> <JCHEM_POLAR_SURFACE_AREA>
377.42

> <JCHEM_REFRACTIVITY>
177.13860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,19S,20S,21S)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0^{2,19}.0^{5,10}.0^{11,16}.0^{25,30}.0^{31,36}]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      14.083  10.592   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.091   9.428   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.587   7.973   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.075   7.682   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.066   8.846   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.570  10.301   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.562  11.465   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.066  12.920   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.212  12.670   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.716  14.126   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.587  12.047   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.579  13.211   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.083  14.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.075  15.831   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.595  14.958   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.099  16.413   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.603  13.793   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.115  14.084   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.099  12.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.107  11.174   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.603   9.719   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.611   8.555   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.124   8.846   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.132   7.682   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.628  10.301   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      21.140  10.592   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.619  11.465   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      19.124  12.920   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.050  11.174   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.042  12.338   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.071  11.681   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.485  10.958   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.521  13.211   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.026  14.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.017  15.831   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.521  17.286   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.505  15.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.497  16.704   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  14.084   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.489  13.793   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.009  12.920   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.505  11.465   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.513  10.301   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.009   8.846   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.497   8.555   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.993   7.100   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.489   9.719   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.977   9.428   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.993  11.174   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.985  12.338   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.026  10.592   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.530  12.047   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.034   9.428   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.546   9.719   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.554   8.555   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.050   7.100   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20    2   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27                                                            
CONECT   29    7   30   54                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33   42                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42   50                                                  
CONECT   50   49                                                            
CONECT   51   43   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   29   55                                                  
CONECT   55   54    5   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄O₂₂

Average Mass

784.5440 Da

Monoisotopic Mass

784.07592 Da

IUPAC Name

(1R,2S,19S,20S,21S)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0^{2,19}.0^{5,10}.0^{11,16}.0^{25,30}.0^{31,36}]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H](O2)[C@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12

InChI Identifier

InChI=1S/C34H24O22/c35-10-1-6-15(24(44)19(10)39)18-9(4-13(38)22(42)27(18)47)33(51)56-34-29-28(23(43)14(53-34)5-52-30(6)48)54-31(49)7-2-11(36)20(40)25(45)16(7)17-8(32(50)55-29)3-12(37)21(41)26(17)46/h1-4,14,23,28-29,34-47H,5H2/t14-,23-,28-,29-,34+/m0/s1

InChI Key

HVXQPVRDPFKKHP-RNVDCTPUSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Eucalyptus delegatensis	LOTUS Database	35616633

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
Macrolide
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	1.95	ChemAxon
pKa (Strongest Acidic)	7.25	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	377.42 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	177.14 m³·mol⁻¹	ChemAxon
Polarizability	68.79 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163033767

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone (NP0254088)

MOL for NP0254088 ((1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone)

3D MOL for NP0254088 ((1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone)

3D SDF for NP0254088 ((1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone)

3D-SDF for NP0254088 ((1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone)

PDB for NP0254088 ((1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone)

3D PDB for NP0254088 ((1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone)

SMILES for NP0254088 ((1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone)

INCHI for NP0254088 ((1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone)

Structure for NP0254088 ((1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone)

3D Structure for NP0254088 ((1r,2s,19s,20s,21s)-7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,23,38,39-pentaoxaheptacyclo[19.17.1.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-5,7,9,11(16),12,14,25(30),26,28,31,33,35-dodecaene-4,17,24,37-tetrone)