NP-MRD: Showing NP-Card for 10-O-Vanilloylaucubin (NP0138653)

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Record Information

Version

2.0

Created at

2022-06-29 17:39:27 UTC

Updated at

2022-06-29 17:39:27 UTC

NP-MRD ID

NP0138653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-O-Vanilloylaucubin

Description

10-O-Vanilloylaucubin 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. 10-O-Vanilloylaucubin is found in Vitex peduncularis and Vitex rotundifolia. 10-O-Vanilloylaucubin was first documented in 2021 (PMID: 34139282). Based on a literature review very few articles have been published on 10-O-Vanilloylaucubin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219392D          

 35 38  0  0  1  0            999 V2000
   -3.6263    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701    2.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7845    2.6021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7845    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2135    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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 17 13  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  2  0  0  0  0
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 18 22  1  6  0  0  0
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  4 35  1  0  0  0  0
M  END

     RDKit          3D

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    0.8165   -3.8170   -0.1487 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8655   -4.2126    1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -3.5834   -0.5614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6581   -3.5255   -2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -2.7424   -2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -2.0464   -1.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -1.4780   -0.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0450   -1.4660    0.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -0.2014    0.7625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2913    0.0103    2.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    1.3566    2.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9809    1.5111    3.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    2.8607    4.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    2.1892    1.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1041    2.7993    0.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245    1.5191    0.6196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3706    1.7244    1.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    0.0802    0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0454   -0.2106   -0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -2.2019    0.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7416    0.7211    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9550    1.3491   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    0.3199   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4609   -2.3490   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -4.5736   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -3.9947    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -4.3353   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -4.1025   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -2.6365   -3.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -0.4246   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    0.5135    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9275    3.0213    4.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153    3.0558    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32  5  1  0
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 29 30  1  0
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 35 63  1  0
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 27 56  1  6
 28 57  1  0
 29 58  1  1
 30 59  1  0
 31 60  1  1
M  END


  Mrv1652306292219392D          

 35 38  0  0  1  0            999 V2000
   -3.6263    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701    2.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7845    2.6021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 20 21  2  0  0  0  0
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 27 28  1  0  0  0  0
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 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 26 31  1  6  0  0  0
 25 32  1  1  0  0  0
 24 33  1  6  0  0  0
 15 34  1  6  0  0  0
  4 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O12/c1-31-15-7-10(2-3-13(15)25)21(30)33-9-11-6-14(26)12-4-5-32-22(17(11)12)35-23-20(29)19(28)18(27)16(8-24)34-23/h2-7,12,14,16-20,22-29H,8-9H2,1H3/t12-,14+,16+,17+,18+,19-,20+,22-,23-/m0/s1

> <INCHI_KEY>
VTYVNBXSLBXSGD-IFWLTBFJSA-N

> <FORMULA>
C23H28O12

> <MOLECULAR_WEIGHT>
496.465

> <EXACT_MASS>
496.158076342

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.485226079904635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,4aR,5S,7aS)-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl 4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-1.147806640999999

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.204888673469927

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.989744191016568

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615635954

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
117.44289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4aR,5S,7aS)-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl 4-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -6.769   2.688   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.263   2.368   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.708   4.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.678   6.122   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.171   5.802   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.696   4.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.841   5.161   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.287   2.552   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.864  -0.533   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.864   2.547   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864   4.087   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.198   4.857   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.531   4.087   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.531   2.547   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.198   1.777   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.199   2.547   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.865   4.857   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.198   6.397   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.530   4.857   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.744  -4.013   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.215   5.297   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   18   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26                                                            
CONECT   32   25                                                            
CONECT   33   24                                                            
CONECT   34   15                                                            
CONECT   35    4                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₁₂

Average Mass

496.4650 Da

Monoisotopic Mass

496.15808 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

193969-08-3

SMILES

COC1=C(O)C=CC(=C1)C(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12

InChI Identifier

InChI=1S/C23H28O12/c1-31-15-7-10(2-3-13(15)25)21(30)33-9-11-6-14(26)12-4-5-32-22(17(11)12)35-23-20(29)19(28)18(27)16(8-24)34-23/h2-7,12,14,16-20,22-29H,8-9H2,1H3/t12-,14+,16+,17+,18+,19-,20+,22-,23-/m0/s1

InChI Key

VTYVNBXSLBXSGD-IFWLTBFJSA-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
Vitex peduncularis	LOTUS Database	35616633
Vitex rotundifolia	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
Iridoid o-glycoside
Terpene glycoside
Hexose monosaccharide
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Glycosyl compound
Iridoid-skeleton
Methoxyphenol
Monoterpenoid
Aromatic monoterpenoid
Bicyclic monoterpenoid
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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

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

8704672

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10529276

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen X, Wang X, Ma L, Fang S, Li J, Boadi EO, He J, Gao XM, Wang Y, Chang YX: The network pharmacology integrated with pharmacokinetics to clarify the pharmacological mechanism of absorbed components from Viticis fructus extract. J Ethnopharmacol. 2021 Oct 5;278:114336. doi: 10.1016/j.jep.2021.114336. Epub 2021 Jun 15. [PubMed:34139282 ]

Showing NP-Card for 10-O-Vanilloylaucubin (NP0138653)

MOL for NP0138653 (10-O-Vanilloylaucubin)

3D MOL for NP0138653 (10-O-Vanilloylaucubin)

3D SDF for NP0138653 (10-O-Vanilloylaucubin)

3D-SDF for NP0138653 (10-O-Vanilloylaucubin)

PDB for NP0138653 (10-O-Vanilloylaucubin)

3D PDB for NP0138653 (10-O-Vanilloylaucubin)

SMILES for NP0138653 (10-O-Vanilloylaucubin)

INCHI for NP0138653 (10-O-Vanilloylaucubin)

Structure for NP0138653 (10-O-Vanilloylaucubin)

3D Structure for NP0138653 (10-O-Vanilloylaucubin)