NP-MRD: Showing NP-Card for Stachyuranin D (NP0333058)

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Record Information

Version

2.0

Created at

2024-05-04 04:48:51 UTC

Updated at

2024-09-03 04:21:04 UTC

NP-MRD ID

NP0333058

Natural Product DOI

https://doi.org/10.57994/2354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stachyuranin D

Description

Stachyuranin D 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. Stachyuranin D was first documented in 2024 (PMID: 38359463). Based on a literature review very few articles have been published on Stachyuranin D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01162307252D          

 68 75  0  0  1  0            999 V2000
   -0.9250    0.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    1.0479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2503    1.8492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2285    2.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -1.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    3.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2460    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1980    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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  6 13  1  0  0  0  0
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 40 60  1  0  0  0  0
 36 61  1  0  0  0  0
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 29 63  1  0  0  0  0
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 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 60 67  1  0  0  0  0
 67 68  2  0  0  0  0
M  END


  Mrv2104 01162307252D          

 68 75  0  0  1  0            999 V2000
   -0.9250    0.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    1.0479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2503    1.8492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0629    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7961    1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 57  1  0  0  0  0
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 40 60  1  0  0  0  0
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 60 67  1  0  0  0  0
 67 68  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333058

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(OC3=C(C=C(O)C(O)=C3O)C(O)=O)C=C2C(=O)OC[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H28O27/c42-10-1-6-15(25(50)21(10)46)16-8(4-14(24(49)27(16)52)65-33-9(37(58)59)3-12(44)23(48)32(33)57)38(60)64-5-13(45)34(66-39(6)61)36-35-30(55)20-19(41(63)67-35)18(28(53)31(56)29(20)54)17-7(40(62)68-36)2-11(43)22(47)26(17)51/h1-4,13,30,34-36,42-57H,5H2,(H,58,59)/t13-,30-,34-,35+,36+/m1/s1

> <INCHI_KEY>
VKWBHSYJYZGTJU-UFWKPBJWSA-N

> <FORMULA>
C41H28O27

> <MOLECULAR_WEIGHT>
952.648

> <EXACT_MASS>
952.081795642

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
82.31168702649268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(11R,12R)-12-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoic acid

> <JCHEM_LOGP>
1.5180895970000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.882536231079365

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.447902815713496

> <JCHEM_PKA_STRONGEST_BASIC>
-6.410671684130122

> <JCHEM_POLAR_SURFACE_AREA>
475.4100000000001

> <JCHEM_REFRACTIVITY>
215.30240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(11R,12R)-12-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JAN-23         0                                  
HETATM    1  O   UNK     0      -1.727   1.215   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.303   1.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.467   3.452   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.427   4.704   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.984   4.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.378   2.822   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.846   2.256   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.968   0.496   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.719   0.099   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.819  -0.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.407   0.061   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.262  -1.094   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.192   1.596   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.729  -2.133   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.831   5.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.143   2.807   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.709   1.752   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.530   1.471   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.059   1.847   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.219   3.138   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.918   4.511   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.602   5.910   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.455   4.593   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.295   3.302   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.894   3.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.597   1.929   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.694   5.851   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.696  -0.372   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.864   4.168   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.388   4.385   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.653   5.902   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.933   6.998   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.362   6.424   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.574   7.374   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.343   6.774   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.357   8.899   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.928   9.473   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.230  11.317   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.716   8.523   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.287   9.097   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.861  10.526   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.365  10.744   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.911  11.738   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.397  13.271   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.386  11.521   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.482  12.875   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.088  12.516   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.116  13.663   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.957  15.218   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.553  15.849   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.206  16.119   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.623  13.347   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.103  11.884   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.610  11.567   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.075  10.737   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.555   9.273   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.568  11.053   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.138  10.954   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.812  10.092   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.762   8.880   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.838   9.731   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.950   6.380   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.186   5.551   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.496   7.241   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -0.349   6.247   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -0.566   7.771   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       2.075   8.147   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       3.121   6.862   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6    2                                                  
CONECT   14   10                                                            
CONECT   15    5                                                            
CONECT   16    3   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19    7   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19                                                       
CONECT   27   23                                                            
CONECT   28   18                                                            
CONECT   29   16   30   63                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   62                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   61                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39   41   60                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   59                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   57                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   48   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   47   58                                                  
CONECT   58   57                                                            
CONECT   59   45   60                                                       
CONECT   60   59   40   67                                                  
CONECT   61   36                                                            
CONECT   62   31                                                            
CONECT   63   29   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   60   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₂₈O₂₇

Average Mass

952.6480 Da

Monoisotopic Mass

952.08180 Da

IUPAC Name

2-{[(11R,12R)-12-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(OC3=C(C=C(O)C(O)=C3O)C(O)=O)C=C2C(=O)OC[C@H]1O

InChI Identifier

InChI=1S/C41H28O27/c42-10-1-6-15(25(50)21(10)46)16-8(4-14(24(49)27(16)52)65-33-9(37(58)59)3-12(44)23(48)32(33)57)38(60)64-5-13(45)34(66-39(6)61)36-35-30(55)20-19(41(63)67-35)18(28(53)31(56)29(20)54)17-7(40(62)68-36)2-11(43)22(47)26(17)51/h1-4,13,30,34-36,42-57H,5H2,(H,58,59)/t13-,30-,34-,35+,36+/m1/s1

InChI Key

VKWBHSYJYZGTJU-UFWKPBJWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.27, CD₃OD, simulated)	benjamin.metoyer@gmail.com	Institut des sciences de la vigne et du vin	Métoyer	2024-05-04	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
sativa		Not Available

Chemical Taxonomy

Description

This compound 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
Pentacarboxylic acid or derivatives
Biphenol
2-benzopyran
Hydroxybenzoic acid
Isochromane
Benzopyran
Benzoic acid
Benzoic acid or derivatives
1-carboxy-2-haloaromatic compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Delta_valerolactone
Fatty acid ester
Delta valerolactone
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.52	ChemAxon
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	475.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	215.3 m³·mol⁻¹	ChemAxon
Polarizability	82.31 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Metoyer B, Renouf E, Jourdes M, Merillon JM, Teguo PW: Isolation of Hydrolyzable Tannins from Castanea sativa Using Centrifugal Partition Chromatography. J Nat Prod. 2024 Apr 26;87(4):652-663. doi: 10.1021/acs.jnatprod.3c00524. Epub 2024 Feb 15. [PubMed:38359463 ]

Showing NP-Card for Stachyuranin D (NP0333058)

MOL for NP0333058 (Stachyuranin D)

3D MOL for NP0333058 (Stachyuranin D)

3D SDF for NP0333058 (Stachyuranin D)

3D-SDF for NP0333058 (Stachyuranin D)

PDB for NP0333058 (Stachyuranin D)

3D PDB for NP0333058 (Stachyuranin D)

SMILES for NP0333058 (Stachyuranin D)

INCHI for NP0333058 (Stachyuranin D)

Structure for NP0333058 (Stachyuranin D)

3D Structure for NP0333058 (Stachyuranin D)