NP-MRD: Showing NP-Card for (2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid (NP0190847)

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Record Information

Version

2.0

Created at

2022-09-04 07:35:43 UTC

Updated at

2022-09-04 07:35:44 UTC

NP-MRD ID

NP0190847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

Description

Rashomonic acid D, also known as rashomonate D, belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). (2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid is found in Meehania urticifolia. Based on a literature review very few articles have been published on Rashomonic acid D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209352D          

 52 55  0  0  1  0            999 V2000
   -2.4750   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.5079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2375   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8875   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -5.2224    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
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  8 10  1  0  0  0  0
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  2 13  1  0  0  0  0
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 42 49  1  0  0  0  0
 14 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
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 52 84  1  0
M  END


  Mrv1652309042209352D          

 52 55  0  0  1  0            999 V2000
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   -1.2375   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.5079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2375   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -5.2224    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  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
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
 14 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)C[C@@H](C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1C[C@@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O16/c37-23-5-1-17(9-26(23)40)3-8-33(45)51-32(36(49)50)14-20-13-29(43)30(44)15-21(20)22(19-4-7-25(39)28(42)12-19)16-34(46)52-31(35(47)48)11-18-2-6-24(38)27(41)10-18/h1-10,12-13,15,22,31-32,37-44H,11,14,16H2,(H,47,48)(H,49,50)/b8-3+/t22-,31+,32+/m0/s1

> <INCHI_KEY>
RTPGOEQPYCTARL-FZIHJHPPSA-N

> <FORMULA>
C36H32O16

> <MOLECULAR_WEIGHT>
720.636

> <EXACT_MASS>
720.16903495

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
68.48194979286122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-{2-[(1S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

> <JCHEM_LOGP>
5.1419729919999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.365037374936641

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.760595531442059

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283762279513039

> <JCHEM_POLAR_SURFACE_AREA>
289.03999999999996

> <JCHEM_REFRACTIVITY>
179.39250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{2-[(1S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      -4.620 -11.082   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.080 -11.082   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310 -12.416   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770 -12.416   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -13.749   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540 -13.749   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310 -15.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540 -16.417   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.310 -17.750   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000 -16.417   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.770 -17.750   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.770 -15.083   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.310  -9.748   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.080  -8.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.310  -7.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.080  -5.747   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.620  -5.747   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.390  -4.414   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.930  -4.414   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.620  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.390  -1.746   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.080  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.310  -4.414   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.770  -4.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.540  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.310  -4.414   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.310  -1.746   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.850  -1.746   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.620  -0.413   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.160  -0.413   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.930   0.921   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.470   0.921   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.240  -0.413   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.780  -0.413   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.470  -1.746   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.240  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.930  -1.746   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.620  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.160  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.850  -4.414   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000  -5.747   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.540  -5.747   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.310  -7.081   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.540  -8.415   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.310  -9.748   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.000  -8.415   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.770  -9.748   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.770  -7.081   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.620  -8.415   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.390  -7.081   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.390  -9.748   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    2   14                                                       
CONECT   14   13   15   50                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31                                                       
CONECT   39   29   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   24   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42                                                       
CONECT   50   14   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Value	Source
Rashomonate D	Generator

Chemical Formula

C₃₆H₃₂O₁₆

Average Mass

720.6360 Da

Monoisotopic Mass

720.16903 Da

IUPAC Name

(2R)-3-{2-[(1S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

Traditional Name

(2R)-3-{2-[(1S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)C[C@@H](C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1C[C@@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C36H32O16/c37-23-5-1-17(9-26(23)40)3-8-33(45)51-32(36(49)50)14-20-13-29(43)30(44)15-21(20)22(19-4-7-25(39)28(42)12-19)16-34(46)52-31(35(47)48)11-18-2-6-24(38)27(41)10-18/h1-10,12-13,15,22,31-32,37-44H,11,14,16H2,(H,47,48)(H,49,50)/b8-3+/t22-,31+,32+/m0/s1

InChI Key

RTPGOEQPYCTARL-FZIHJHPPSA-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
Meehania urticifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Diphenylmethane
Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
3-phenylpropanoic-acid
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	5.14	ChemAxon
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	289.04 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	179.39 m³·mol⁻¹	ChemAxon
Polarizability	68.48 Å³	ChemAxon
Number of Rings	4	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

50915218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid (NP0190847)

MOL for NP0190847 ((2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

3D MOL for NP0190847 ((2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

3D SDF for NP0190847 ((2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

3D-SDF for NP0190847 ((2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

PDB for NP0190847 ((2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

3D PDB for NP0190847 ((2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

SMILES for NP0190847 ((2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

INCHI for NP0190847 ((2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

Structure for NP0190847 ((2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

3D Structure for NP0190847 ((2r)-3-{2-[(1s)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxopropyl]-4,5-dihydroxyphenyl}-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)