NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0211842)

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Record Information

Version

2.0

Created at

2022-09-05 10:17:05 UTC

Updated at

2022-09-05 10:17:05 UTC

NP-MRD ID

NP0211842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

2'-Trans-Feruloyldemethylalangiside 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. Based on a literature review very few articles have been published on 2'-trans-Feruloyldemethylalangiside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212172D          

 48 53  0  0  1  0            999 V2000
    5.6370   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5062   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.8518    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


  Mrv1652309052212172D          

 48 53  0  0  1  0            999 V2000
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    1.0463   -2.3841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5062   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -1.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0339   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -0.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0463   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.1368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6666   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    4.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  6 15  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 21 29  1  0  0  0  0
  4 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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 35  1  1  0  0  0
 46 47  1  0  0  0  0
 48 47  1  1  0  0  0
 32 48  1  0  0  0  0
  3 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCC5=CC(O)=C(O)C=C45)C3=O)[C@H]2C=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/b7-5+/t18-,20+,22-,27-,29-,30+,31-,33+,34+/m1/s1

> <INCHI_KEY>
LEWOWBPQXHWNSQ-ZYRCMWDHSA-N

> <FORMULA>
C34H37NO13

> <MOLECULAR_WEIGHT>
667.664

> <EXACT_MASS>
667.226490255

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.8398287589787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS,5aR)-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 (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
1.9216395790000007

> <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

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS,5aR)-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 (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.522  -4.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010  -4.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.986  -3.868   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.473  -3.577   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.465  -4.741   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.953  -4.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.945  -5.614   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.567  -5.323   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.449  -2.995   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.063  -2.704   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.457  -1.831   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.953  -0.376   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.969  -2.122   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.978  -0.958   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.473   0.497   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.961   0.788   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.482   1.661   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.978   3.117   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.986   4.281   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.482   5.736   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.490   6.900   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   6.609   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.010   7.773   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.506   5.154   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.018   4.863   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.522   3.408   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.498   3.990   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.490  -1.249   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      11.531   0.497   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.084  -2.122   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.067  -4.450   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.051  -2.704   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   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   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   21                                                       
CONECT   30    4   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   48                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   38   46                                                  
CONECT   46   45   35   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   32    3                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₇NO₁₃

Average Mass

667.6640 Da

Monoisotopic Mass

667.22649 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS,5aR)-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 (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS,5aR)-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 (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCC5=CC(O)=C(O)C=C45)C3=O)[C@H]2C=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/b7-5+/t18-,20+,22-,27-,29-,30+,31-,33+,34+/m1/s1

InChI Key

LEWOWBPQXHWNSQ-ZYRCMWDHSA-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	1.92	ChemAxon
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	67.84 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

101688455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0211842)

MOL for NP0211842 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0211842 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0211842 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0211842 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0211842 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0211842 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0211842 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0211842 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0211842 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0211842 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-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 (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)