NP-MRD: Showing NP-Card for (5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0159977)

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Record Information

Version

2.0

Created at

2022-09-02 17:49:46 UTC

Updated at

2022-09-02 17:49:46 UTC

NP-MRD ID

NP0159977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

(2-{[3-(Acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. (5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Smilax china. These are carboxylic acids containing exactly five carboxyl groups (2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506202D          

 64 68  0  0  0  0            999 V2000
   -7.3553   -5.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5348   -5.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3787   -5.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -6.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -6.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -5.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3819   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4174   -2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5281   -7.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -7.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6841   -6.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -6.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 14 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 31 37  1  0  0  0  0
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 46 59  1  0  0  0  0
 12 59  1  0  0  0  0
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  5 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
  3 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
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   -6.7452    1.3675    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1108    2.1621    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7505    2.6116    2.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7050    3.1249    3.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201506202D          

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M  END
> <DATABASE_ID>
NP0159977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(COC(=O)C=CC3=CC=C(O)C=C3)(OC3OC(COC(C)=O)C(O)C(O)C3OC(C)=O)C(OC(=O)C=CC3=CC=C(O)C=C3)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H46O20/c1-24(45)57-21-33-38(53)40(55)41(60-25(2)46)43(61-33)64-44(23-59-36(51)17-9-26-4-12-29(47)13-5-26)42(62-37(52)19-10-27-6-14-30(48)15-7-27)39(54)34(63-44)22-58-35(50)18-11-28-8-16-31(49)32(20-28)56-3/h4-20,33-34,38-43,47-49,53-55H,21-23H2,1-3H3

> <INCHI_KEY>
QHZJEIGSGZHOHS-UHFFFAOYSA-N

> <FORMULA>
C44H46O20

> <MOLECULAR_WEIGHT>
894.832

> <EXACT_MASS>
894.258243881

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
88.91864628535654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.386720780333333

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.54234604539787

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.02933119423144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498095943046263

> <JCHEM_POLAR_SURFACE_AREA>
289.79999999999995

> <JCHEM_REFRACTIVITY>
218.18610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -13.730  -9.419   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.198  -9.580   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.572 -10.987   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.040 -11.148   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.414 -12.555   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.882 -12.716   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.977 -11.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.446 -11.631   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.819 -13.037   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.540 -10.385   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.009 -10.546   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.580  -7.835   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.303  -5.786   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.779  -4.321   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.251  -3.176   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.758  -3.497   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.225  -1.712   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.806  -0.567   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.330   0.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.176   1.217   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.652   2.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.622   3.826   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.098   5.291   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.885   3.506   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.361   2.042   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.364  -5.786   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.870  -6.106   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.346  -7.570   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.853  -7.891   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.329  -9.355   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.835  -9.675   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.865  -8.531   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.390  -7.066   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.372  -8.851   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.883  -6.746   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.290  -6.120   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.407  -5.281   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.438  -4.137   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.901  -4.961   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.425  -3.497   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.456  -2.352   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.980  -0.888   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.962  -2.672   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.377  -7.359   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.521  -8.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.201  -9.896   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.986  -7.914   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.130  -8.944   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.595  -8.468   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.915  -6.962   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.380  -6.486   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.524  -7.517   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.989  -7.041   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.204  -9.023   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.739  -9.499   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.342 -10.546   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -10.319 -13.800   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.851 -13.639   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -12.477 -12.233   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -14.009 -12.072   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   63                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   61                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   59                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   28   46                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28   14   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   29   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   14   47   59                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   52                                                       
CONECT   59   46   12   60                                                  
CONECT   60   59                                                            
CONECT   61    5   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62    3   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

Value	Source
(2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₄H₄₆O₂₀

Average Mass

894.8320 Da

Monoisotopic Mass

894.25824 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(COC(=O)C=CC3=CC=C(O)C=C3)(OC3OC(COC(C)=O)C(O)C(O)C3OC(C)=O)C(OC(=O)C=CC3=CC=C(O)C=C3)C2O)=CC=C1O

InChI Identifier

InChI=1S/C44H46O20/c1-24(45)57-21-33-38(53)40(55)41(60-25(2)46)43(61-33)64-44(23-59-36(51)17-9-26-4-12-29(47)13-5-26)42(62-37(52)19-10-27-6-14-30(48)15-7-27)39(54)34(63-44)22-58-35(50)18-11-28-8-16-31(49)32(20-28)56-3/h4-20,33-34,38-43,47-49,53-55H,21-23H2,1-3H3

InChI Key

QHZJEIGSGZHOHS-UHFFFAOYSA-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
Smilax china	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
C-glycosyl compound
Methoxyphenol
Phenol ether
Phenoxy compound
Styrene
Anisole
Methoxybenzene
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.48	ALOGPS
logP	4.39	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	289.8 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	218.19 m³·mol⁻¹	ChemAxon
Polarizability	88.92 Å³	ChemAxon
Number of Rings	5	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

73044806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0159977)

MOL for NP0159977 ((5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0159977 ((5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0159977 ((5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0159977 ((5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0159977 ((5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0159977 ((5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0159977 ((5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0159977 ((5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0159977 ((5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0159977 ((5-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)