NP-MRD: Showing NP-Card for 2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0283920)

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Record Information

Version

2.0

Created at

2022-09-09 11:23:27 UTC

Updated at

2022-09-09 11:23:27 UTC

NP-MRD ID

NP0283920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

2-[(4-Ethenyl-7,8-dihydroxy-13-oxo-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 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. 2-[(4-Ethenyl-7,8-dihydroxy-13-oxo-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514182D          

 48 53  0  0  0  0            999 V2000
    7.7356    8.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9255    4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6555    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004191514182D          

 48 53  0  0  0  0            999 V2000
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    7.1955    5.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255    4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    3.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    7.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    8.0521    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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 28 39  1  0  0  0  0
 32 39  1  0  0  0  0
 29 40  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  2  0  0  0  0
 26 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  5 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2C(O)C(O)C(CO)OC2OC2OC=C3C(CC4N(CCC5=CC(O)=C(O)C=C45)C3=O)C2C=C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H37NO13/c1-3-18-20-12-22-19-13-25(39)24(38)11-17(19)8-9-35(22)32(43)21(20)15-45-33(18)48-34-31(30(42)29(41)27(14-36)46-34)47-28(40)7-5-16-4-6-23(37)26(10-16)44-2/h3-7,10-11,13,15,18,20,22,27,29-31,33-34,36-39,41-42H,1,8-9,12,14H2,2H3

> <INCHI_KEY>
LEWOWBPQXHWNSQ-UHFFFAOYSA-N

> <FORMULA>
C34H37NO13

> <MOLECULAR_WEIGHT>
667.664

> <EXACT_MASS>
667.226490255

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.86449021999366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-ethenyl-7,8-dihydroxy-13-oxo-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.9216395790000007

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.949170166465962

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.107442965749446

> <JCHEM_PKA_STRONGEST_BASIC>
0.0542933683836232

> <JCHEM_POLAR_SURFACE_AREA>
204.91

> <JCHEM_REFRACTIVITY>
167.86049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3H-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      14.440  15.904   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.944  14.449   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.936  13.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.440  11.829   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.432  10.665   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.936   9.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.928   8.046   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.432   6.591   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.944   6.300   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      12.424   5.427   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.928   3.971   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.440   3.680   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.448   4.844   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.944   2.225   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.456   1.934   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.936   1.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.440  -0.394   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.432  -1.558   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.424   1.352   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.919   2.807   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.407   3.098   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.903   0.479   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.862  -1.267   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.854  -2.431   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.342  -2.140   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.691   1.352   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.879  -3.013   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.391   4.844   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.919  10.956   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.415  12.411   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.424  13.575   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.919  15.031   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27   42                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   28   32                                                  
CONECT   40   29   25   41                                                  
CONECT   41   40                                                            
CONECT   42   26   22   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45    5   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    3   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
2-[(4-Ethenyl-7,8-dihydroxy-13-oxo-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₄H₃₇NO₁₃

Average Mass

667.6640 Da

Monoisotopic Mass

667.22649 Da

IUPAC Name

2-[(4-ethenyl-7,8-dihydroxy-13-oxo-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3H-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2C(O)C(O)C(CO)OC2OC2OC=C3C(CC4N(CCC5=CC(O)=C(O)C=C45)C3=O)C2C=C)=CC=C1O

InChI Identifier

InChI=1S/C34H37NO13/c1-3-18-20-12-22-19-13-25(39)24(38)11-17(19)8-9-35(22)32(43)21(20)15-45-33(18)48-34-31(30(42)29(41)27(14-36)46-34)47-28(40)7-5-16-4-6-23(37)26(10-16)44-2/h3-7,10-11,13,15,18,20,22,27,29-31,33-34,36-39,41-42H,1,8-9,12,14H2,2H3

InChI Key

LEWOWBPQXHWNSQ-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

Not Available

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

Cinnamic acid ester
Hexose monosaccharide
Coumaric acid or derivatives
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Tetrahydroisoquinoline
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
Phenol
Delta-lactam
Fatty acid ester
Piperidinone
1-hydroxy-2-unsubstituted benzenoid
Oxane
Piperidine
Monosaccharide
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.28	ALOGPS
logP	1.92	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.11	ChemAxon
pKa (Strongest Basic)	0.054	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	167.86 m³·mol⁻¹	ChemAxon
Polarizability	66.86 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0283920)

MOL for NP0283920 (2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0283920 (2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0283920 (2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0283920 (2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0283920 (2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0283920 (2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0283920 (2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0283920 (2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0283920 (2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0283920 (2-[(4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)