NP-MRD: Showing NP-Card for Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate (NP0353606)

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Record Information

Version

2.0

Created at

2026-02-24 04:08:42 UTC

Updated at

2026-02-24 08:01:31 UTC

NP-MRD ID

NP0353606

Natural Product DOI

https://doi.org/10.57994/8145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate

Description

Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate was first documented in 2021 (PMID: 34463498).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03252301202D          

 48 51  0  0  1  0            999 V2000
   -0.1842   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -6.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -6.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.9945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2448   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3882   -6.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -7.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9592   -7.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -7.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -7.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -8.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -8.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -9.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737  -10.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737  -10.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592  -11.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448  -10.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448  -10.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2074   -3.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -0.8218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0464   -0.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2945    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    1.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    0.4422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9195    1.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4838   -0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -0.9651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4232   -1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
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  7 27  1  6  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 39 36  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 34  1  0  0  0  0
 43 44  1  1  0  0  0
 32 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 31 48  1  0  0  0  0
M  END


  Mrv2104 03252301202D          

 48 51  0  0  1  0            999 V2000
   -0.1842   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -6.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -6.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.9945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2448   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3882   -6.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -7.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -7.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -6.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9592   -7.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -7.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -7.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -8.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -8.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -9.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737  -10.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737  -10.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592  -11.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448  -10.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448  -10.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -4.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -3.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -0.8218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0464   -0.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2945    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    1.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    0.4422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9195    1.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713   -0.3331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4838   -0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -0.9651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4232   -1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  7 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  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
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 39 36  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
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 43 34  1  0  0  0  0
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 32 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353606

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@@](O)(C[C@@H](OC(C)=O)[C@H]1OC(=O)\C=C\C1=CC=CC=C1)C(=O)OCC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O15/c1-18(35)44-23-14-33(42,15-24(45-19(2)36)30(23)48-26(37)13-12-20-8-4-3-5-9-20)32(41)43-17-21-10-6-7-11-22(21)46-31-29(40)28(39)27(38)25(16-34)47-31/h3-13,23-25,27-31,34,38-40,42H,14-17H2,1-2H3/b13-12+/t23-,24-,25-,27-,28+,29-,30-,31-,33+/m1/s1

> <INCHI_KEY>
HIJJVIHEEWLJED-WRNGMAMHSA-N

> <FORMULA>
C33H38O15

> <MOLECULAR_WEIGHT>
674.652

> <EXACT_MASS>
674.221070524

$$$$

HEADER    PROTEIN                                 25-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-23         0                                  
HETATM    1  C   UNK     0      -0.344  -9.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.344 -11.190   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.677 -11.960   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.990 -11.960   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.324 -11.190   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.324  -9.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.657  -8.880   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.991  -9.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.991 -11.190   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.325 -11.960   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.325 -13.500   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.658 -14.270   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.991 -14.270   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.657 -11.960   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.657 -13.500   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.324 -14.270   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.990 -13.500   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.324 -15.810   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.657 -16.580   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.657 -18.120   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.991 -18.890   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.991 -20.430   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.657 -21.200   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.324 -20.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.324 -18.890   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.647  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.164  -7.967   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.120  -6.253   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.110  -5.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.584  -3.626   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.574  -2.446   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.090  -2.714   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.080  -1.534   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.553  -0.087   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.543   1.093   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.016   2.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.006   3.720   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.060   0.825   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.050   2.005   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.587  -0.622   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.103  -0.889   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.597  -1.801   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.123  -3.249   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.047  -0.999   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.530  -0.732   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.540  -1.911   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.067  -3.359   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   27                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10    5   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   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27    7   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   48                                                  
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   32   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   31                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₁₅

Average Mass

674.6520 Da

Monoisotopic Mass

674.22107 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@@](O)(C[C@@H](OC(C)=O)[C@H]1OC(=O)\C=C\C1=CC=CC=C1)C(=O)OCC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1

InChI Identifier

InChI=1S/C33H38O15/c1-18(35)44-23-14-33(42,15-24(45-19(2)36)30(23)48-26(37)13-12-20-8-4-3-5-9-20)32(41)43-17-21-10-6-7-11-22(21)46-31-29(40)28(39)27(38)25(16-34)47-31/h3-13,23-25,27-31,34,38-40,42H,14-17H2,1-2H3/b13-12+/t23-,24-,25-,27-,28+,29-,30-,31-,33+/m1/s1

InChI Key

HIJJVIHEEWLJED-WRNGMAMHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-24	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Casearia grewiifolia		Not Available

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

Showing NP-Card for Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate (NP0353606)

MOL for NP0353606 (Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate)

3D MOL for NP0353606 (Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate)

3D SDF for NP0353606 (Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate)

3D-SDF for NP0353606 (Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate)

PDB for NP0353606 (Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate)

3D PDB for NP0353606 (Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate)

SMILES for NP0353606 (Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate)

INCHI for NP0353606 (Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate)

Structure for NP0353606 (Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate)

3D Structure for NP0353606 (Salicinoyl 3,5-O-diacetyl-4-O-trans-cinnamoylquinate)