NP-MRD: Showing NP-Card for 1-Caffeoyl-4-deoxyquinic acid (NP0051556)

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Record Information

Version

2.0

Created at

2022-04-27 22:52:36 UTC

Updated at

2022-04-27 22:52:36 UTC

NP-MRD ID

NP0051556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Caffeoyl-4-deoxyquinic acid

Description

1-Caffeoyl-4-deoxyquinic acid belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 1-Caffeoyl-4-deoxyquinic acid is found in Arachis paraguariensis. 1-Caffeoyl-4-deoxyquinic acid was first documented in 1993 (PMID: 24248785). Based on a literature review very few articles have been published on 1-Caffeoyl-4-deoxyquinic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.9459   -1.7351    0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -0.7088    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.8256    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2357   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    0.1453   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    1.3035   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    1.2979   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702    0.0975   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5339    0.1902   -0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708   -1.0605   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424   -2.2446    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   -1.0121   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.5120   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    0.7743   -0.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3292    2.2806   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    2.8452   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    3.0399   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    0.1712   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -0.9631   -0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3096   -2.1176   -1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985   -1.2935    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -0.0592    1.2523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9352    0.9646    0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471    0.3912    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274   -1.7849    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    1.1878   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    2.2508   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908    2.2118   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1064   -0.6200   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397   -2.3497    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -1.9471    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    4.0064    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    0.9844   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -0.1205   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931   -0.7916   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -2.7674   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487   -1.6808    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -2.0618    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -0.2485    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769    0.6476    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    1.2835    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.4291    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 14  1  0
 14 18  1  0
 14 13  1  1
 13  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 12  2  0
 12 10  1  0
 10 11  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
 18 19  1  0
  6  5  1  0
 20 36  1  0
 19 35  1  6
 21 37  1  0
 21 38  1  0
 22 39  1  1
 23 40  1  0
 24 41  1  0
 24 42  1  0
 18 33  1  0
 18 34  1  0
  3 25  1  0
  4 26  1  0
 12 31  1  0
 11 30  1  0
  9 29  1  0
  7 28  1  0
  6 27  1  0
 17 32  1  0
M  END


  Mrv1652304282200522D          

 24 25  0  0  1  0            999 V2000
    3.3660   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -5.6349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7367   -6.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -6.1237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8313   -5.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -4.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4886   -4.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -3.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -6.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -6.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -7.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -6.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  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
 12 17  1  0  0  0  0
 16 18  1  6  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1C[C@H](O)CC(C1)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c17-10-6-11(18)8-16(7-10,15(22)23)24-14(21)4-2-9-1-3-12(19)13(20)5-9/h1-5,10-11,17-20H,6-8H2,(H,22,23)/b4-2+/t10-,11-/m0/s1

> <INCHI_KEY>
IQRPXVABWMLCMZ-LOMYTOQZSA-N

> <FORMULA>
C16H18O8

> <MOLECULAR_WEIGHT>
338.312

> <EXACT_MASS>
338.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.014019894150216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.4217649229999997

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.208624353335667

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2771561410380246

> <JCHEM_PKA_STRONGEST_BASIC>
-2.772354728865605

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
82.13759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-caffeoyl-4-deoxyquinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.283  -5.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.617  -5.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.617  -7.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.283  -8.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.949  -7.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.949  -5.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.616  -8.209   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.282  -7.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.948  -8.209   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.385  -7.439   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.948  -9.749   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.385 -10.519   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.375 -11.698   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.892 -11.431   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.418  -9.984   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.429  -8.804   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.912  -9.071   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.955  -7.357   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.882 -12.611   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.605 -11.698   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.078 -13.145   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.121 -11.431   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.951  -5.129   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.283  -3.589   0.000  0.00  0.00           O+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17   20                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16                                                            
CONECT   19   14                                                            
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    2                                                            
CONECT   24    1                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
1-Caffeoyl-4-deoxyquinate	Generator

Chemical Formula

C₁₆H₁₈O₈

Average Mass

338.3120 Da

Monoisotopic Mass

338.10017 Da

IUPAC Name

(3S,5S)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,5-dihydroxycyclohexane-1-carboxylic acid

Traditional Name

1-caffeoyl-4-deoxyquinic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1C[C@H](O)CC(C1)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C16H18O8/c17-10-6-11(18)8-16(7-10,15(22)23)24-14(21)4-2-9-1-3-12(19)13(20)5-9/h1-5,10-11,17-20H,6-8H2,(H,22,23)/b4-2+/t10-,11-/m0/s1

InChI Key

IQRPXVABWMLCMZ-LOMYTOQZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Arachis paraguariensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
Cyclohexanol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Cyclitol or derivatives
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Cyclic alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxycinnamic acid (CHEBI:613 )

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	0.79	ALOGPS
logP	0.42	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.14 m³·mol⁻¹	ChemAxon
Polarizability	33.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00002717

Chemspider ID

4445074

KEGG Compound ID

C10432

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281760

PDB ID

Not Available

ChEBI ID

613

Good Scents ID

Not Available

References

General References

Stevenson PC, Anderson JC, Blaney WM, Simmonds MS: Developmental inhibition ofSpodoptera litura (Fab.) larvae by a novel caffeoylquinic acid from the wild groundnut,Arachis paraguariensis (Chod et Hassl.). J Chem Ecol. 1993 Dec;19(12):2917-33. doi: 10.1007/BF00980592. [PubMed:24248785 ]

Showing NP-Card for 1-Caffeoyl-4-deoxyquinic acid (NP0051556)

MOL for NP0051556 (1-Caffeoyl-4-deoxyquinic acid)

3D MOL for NP0051556 (1-Caffeoyl-4-deoxyquinic acid)

3D SDF for NP0051556 (1-Caffeoyl-4-deoxyquinic acid)

3D-SDF for NP0051556 (1-Caffeoyl-4-deoxyquinic acid)

PDB for NP0051556 (1-Caffeoyl-4-deoxyquinic acid)

3D PDB for NP0051556 (1-Caffeoyl-4-deoxyquinic acid)

SMILES for NP0051556 (1-Caffeoyl-4-deoxyquinic acid)

INCHI for NP0051556 (1-Caffeoyl-4-deoxyquinic acid)

Structure for NP0051556 (1-Caffeoyl-4-deoxyquinic acid)

3D Structure for NP0051556 (1-Caffeoyl-4-deoxyquinic acid)