Showing NP-Card for Sinapaldehyde (NP0002812)

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Record Information
Version2.0
Created at2020-11-23 19:41:04 UTC
Updated at2021-08-19 23:59:25 UTC
NP-MRD IDNP0002812
Secondary Accession NumbersNone
Natural Product Identification
Common NameSinapaldehyde
Provided ByBMRBBMRB logo
Description Sinapaldehyde is found in Aeschynanthus bracteatus , Ananas comosus, Aralia bipinnata, Cirsium helenioides, Codonopsis cordifolioidea, Duhaldea cappa, Ilex rotunda, Platycarya strobilacea, Populus euphratica, Quercus petraea, Quercus pyrenaica, Quercus suber, Semiarundinaria fastuosa, Stereospermum colais, Wikstroemia canescens and Zanthoxylum ailanthoides. Sinapaldehyde was first documented in 2011 (PMID: 21080014). Based on a literature review a small amount of articles have been published on (E)-sinapaldehyde (PMID: 22034160) (PMID: 22466741) (PMID: 23561163).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002812 (Sinapaldehyde)

     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.5961   -3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -2.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426   -0.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    2.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -4.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -3.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -5.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -2.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    2.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612    2.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    4.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    1.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    3.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  6
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 13 24  1  6
 13 25  1  0
 13 26  1  0
 15 27  1  0
M  END
Download

3D MOL for NP0002812 (Sinapaldehyde)

NP0002812
     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.0096   -3.3984    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -2.1324    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -1.0799   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -1.2722    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -0.2175    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.4774    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    0.4251    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    0.1243    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421   -1.0112    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    0.9938   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.1970   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    2.4678   -0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    3.5533   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    0.1478   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967    0.3596   -0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -3.3228    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -4.1136    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -3.7045   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -2.2508    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -1.4730    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    1.4265    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    0.9078    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.8242   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    4.4044   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    3.8150   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    3.2113   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -0.4045   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
M  END
Download

3D SDF for NP0002812 (Sinapaldehyde)

     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.5961   -3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -2.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426   -0.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    2.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -4.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -3.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -5.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -2.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    2.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612    2.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    4.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    1.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    3.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  6
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 13 24  1  6
 13 25  1  0
 13 26  1  0
 15 27  1  0
M  END
> <DATABASE_ID>
NP0002812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+

> <INCHI_KEY>
CDICDSOGTRCHMG-ONEGZZNKSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34295133106743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.3585621546666664

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.935577431356307

> <JCHEM_PKA_STRONGEST_BASIC>
-4.244769839011704

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
57.04180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinapyl aldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002812 (Sinapaldehyde)

NP0002812
     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.0096   -3.3984    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -2.1324    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -1.0799   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -1.2722    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -0.2175    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.4774    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    0.4251    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    0.1243    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421   -1.0112    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    0.9938   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.1970   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    2.4678   -0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    3.5533   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    0.1478   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967    0.3596   -0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -3.3228    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -4.1136    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -3.7045   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -2.2508    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -1.4730    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    1.4265    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    0.9078    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.8242   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    4.4044   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    3.8150   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    3.2113   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -0.4045   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
M  END
Download

PDB for NP0002812 (Sinapaldehyde)

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.668   1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.668   0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -0.385   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.695   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   1.925   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.001   2.695   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -1.925   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.668  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.925   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6   13                                                  
CONECT    5    3    6   12                                                  
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    5   15                                                       
CONECT   13    4   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
Download

3D PDB for NP0002812 (Sinapaldehyde)

COMPND    NP0002812
HETATM    1  C1  UNL     1      -2.010  -3.398   0.485  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.479  -2.132   0.070  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.576  -1.080  -0.025  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.248  -1.272   0.282  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.675  -0.218   0.190  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.060  -0.477   0.525  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.007   0.425   0.477  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.398   0.124   0.824  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.742  -1.011   1.182  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.166   0.994  -0.219  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.183   1.197  -0.533  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.558   2.468  -0.932  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.699   3.553  -1.044  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.065   0.148  -0.435  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.397   0.360  -0.747  1.00  0.00           O  
HETATM   16  H1  UNL     1      -1.747  -3.323   1.548  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.852  -4.114   0.338  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.135  -3.705  -0.122  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.115  -2.251   0.603  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.336  -1.473   0.834  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.732   1.426   0.167  1.00  0.00           H  
HETATM   22  H7  UNL     1       5.121   0.908   0.763  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.868   1.824  -0.296  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.101   4.404  -1.590  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.324   3.815  -0.034  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.203   3.211  -1.632  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.050  -0.405  -0.678  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6   10   10
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   22
CONECT   10   11   23
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   24   25   26
CONECT   14   15
CONECT   15   27
END
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SMILES for NP0002812 (Sinapaldehyde)

COC1=CC(\C=C\C=O)=CC(OC)=C1O
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INCHI for NP0002812 (Sinapaldehyde)

InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
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View in JSmol
Synonyms
ValueSource
(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylaldehydeChEBI
(e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenalChEBI
(e)-SinapoaldehydeChEBI
(e)-Sinapoyl aldehydeChEBI
SinapaldehydeChEBI
Sinapoyl aldehydeChEBI
Sinapyl aldehydeChEBI
trans-Sinapoyl aldehydeChEBI
Chemical FormulaC11H12O4
Average Mass208.2106 Da
Monoisotopic Mass208.07356 Da
IUPAC Name(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
Traditional Namesinapyl aldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C=O)=CC(OC)=C1O
InChI Identifier
InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
InChI KeyCDICDSOGTRCHMG-ONEGZZNKSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, DMSO, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Methoxyphenol
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Methoxybenzene
  • Anisole
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Ether
  • Aldehyde
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point108.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point393.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5692 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.686 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP2.22ALOGPS
logP1.36ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.94ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.04 m³·mol⁻¹ChemAxon
Polarizability21.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001515
KNApSAcK IDC00002775
Chemspider ID4444359
KEGG Compound IDC05610
BioCyc IDSINAPALDEHYDE
BiGG IDNot Available
Wikipedia LinkSinapaldehyde
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27949
Good Scents IDrw1107531
References
General References
  1. Shreaz S, Bhatia R, Khan N, Muralidhar S, Manzoor N, Khan LA: Influences of cinnamic aldehydes on H(+) extrusion activity and ultrastructure of Candida. J Med Microbiol. 2013 Feb;62(Pt 2):232-240. doi: 10.1099/jmm.0.036145-0. Epub 2011 Oct 27. [PubMed:22034160 ]
  2. Devkota HP, Watanabe M, Watanabe T, Yahara S: Phenolic compounds from the aerial parts of Diplomorpha canescens. Chem Pharm Bull (Tokyo). 2012;60(4):554-6. doi: 10.1248/cpb.60.554. [PubMed:22466741 ]
  3. Setzer WN: Lignin-derived oak phenolics: a theoretical examination of additional potential health benefits of red wine. J Mol Model. 2011 Aug;17(8):1841-5. doi: 10.1007/s00894-010-0893-3. Epub 2010 Nov 16. [PubMed:21080014 ]
  4. Bortoletto AM, Alcarde AR: Congeners in sugar cane spirits aged in casks of different woods. Food Chem. 2013 Aug 15;139(1-4):695-701. doi: 10.1016/j.foodchem.2012.12.053. Epub 2013 Jan 16. [PubMed:23561163 ]