NP-MRD: Showing NP-Card for 1-Feruloyl-5-caffeoylquinic acid (NP0339399)

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Record Information

Version

2.0

Created at

2024-09-11 21:38:50 UTC

Updated at

2024-09-11 21:38:51 UTC

NP-MRD ID

NP0339399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Feruloyl-5-caffeoylquinic acid

Description

1-Feruloyl-5-caffeoylquinic acid belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1. 1-Feruloyl-5-caffeoylquinic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02271201272D          

 38 40  0  0  1  0            999 V2000
    7.2500   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5355   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3514   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3921   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2908   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0014   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3014   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  7 20  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  6  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 15 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END


  Mrv0541 02271201272D          

 38 40  0  0  1  0            999 V2000
    7.2500   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5355   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3514   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3921   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2908   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0014   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3014   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  7 20  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  6  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 15 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-26(25(34)35)12-19(30)24(33)21(13-26)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1

> <INCHI_KEY>
WBACKTNTXNGGBO-BQYLRUKMSA-N

> <FORMULA>
C26H26O12

> <MOLECULAR_WEIGHT>
530.4774

> <EXACT_MASS>
530.142426296

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.177679720144546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-1-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.3041243726666663

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.12249609770144

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.17983401757447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2325629248174694

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999994

> <JCHEM_REFRACTIVITY>
131.2465

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-1-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0      13.533 -10.010   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.200  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.200  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.866  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.856  -5.750   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.532  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.532  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.199 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.865  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.865  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.531 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.198  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.864 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.530  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.197 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.197 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.137 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.530 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.864 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.866 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.876  -5.750   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.359  -6.018   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.403  -4.303   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.866 -11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.626  -4.417   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.856  -3.083   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.166  -4.417   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.936  -3.083   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.476  -3.083   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.246  -1.749   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.786  -1.749   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.556  -3.083   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.096  -3.083   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.786  -4.417   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.556  -5.750   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.246  -4.417   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.137  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.786  -7.084   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   21                                             
CONECT    5    4   25                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20    7    2   24                                                  
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34   38                                                       
CONECT   36   34   29                                                       
CONECT   37   15                                                            
CONECT   38   35                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
1-Feruloyl-5-caffeoylquinate	Generator
(1R,3R,4S,5R)-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-1-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate	Generator

Chemical Formula

C₂₆H₂₆O₁₂

Average Mass

530.4774 Da

Monoisotopic Mass

530.14243 Da

IUPAC Name

(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-1-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

Traditional Name

(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-1-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-26(25(34)35)12-19(30)24(33)21(13-26)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1

InChI Key

WBACKTNTXNGGBO-BQYLRUKMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Quinic acid
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Anisole
Styrene
Methoxybenzene
Catechol
Fatty acid ester
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
1,2-diol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Ether
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.62	ALOGPS
logP	2.3	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	131.25 m³·mol⁻¹	ChemAxon
Polarizability	52.18 Å³	ChemAxon
Number of Rings	3	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

HMDB0041643

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029798

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

131753173

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1-Feruloyl-5-caffeoylquinic acid (NP0339399)

MOL for NP0339399 (1-Feruloyl-5-caffeoylquinic acid)

3D MOL for NP0339399 (1-Feruloyl-5-caffeoylquinic acid)

3D SDF for NP0339399 (1-Feruloyl-5-caffeoylquinic acid)

3D-SDF for NP0339399 (1-Feruloyl-5-caffeoylquinic acid)

PDB for NP0339399 (1-Feruloyl-5-caffeoylquinic acid)

3D PDB for NP0339399 (1-Feruloyl-5-caffeoylquinic acid)

SMILES for NP0339399 (1-Feruloyl-5-caffeoylquinic acid)

INCHI for NP0339399 (1-Feruloyl-5-caffeoylquinic acid)

Structure for NP0339399 (1-Feruloyl-5-caffeoylquinic acid)

3D Structure for NP0339399 (1-Feruloyl-5-caffeoylquinic acid)