NP-MRD: Showing NP-Card for (z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid (NP0268972)

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Record Information

Version

2.0

Created at

2022-09-08 14:15:55 UTC

Updated at

2022-09-08 14:15:55 UTC

NP-MRD ID

NP0268972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid

Description

Botryllamide D, 4 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. (z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid is found in Botryllus schlosseri. Based on a literature review very few articles have been published on Botryllamide D, 4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216152D          

 25 26  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 25  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    2.8237   -3.3209   -2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -1.9651   -2.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -1.0181   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -0.4318   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    0.5517   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637    1.8138   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342    2.7855    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694    2.5527    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    3.5020    2.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    1.3193    1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    0.3431    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.7256   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    0.1784    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -1.3717   -1.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -1.1004   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -0.7945   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -0.4922   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778   -0.1839   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039    0.1120   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5742    0.1125    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949    0.4065    1.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9342    0.7219    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -0.1932    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383   -0.2116    3.6750 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -0.4905    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -4.0346   -3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -3.5936   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -3.4402   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -0.7438   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    2.0014   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    3.7539   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    3.5917    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.1093    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -0.6325    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.0626    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -1.1410    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.7676   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -0.1782   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    0.3461   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8743    1.7935    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8211    0.5518    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    0.0766   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -0.7299    1.8034 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  3 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
 11  5  1  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 25 43  1  0
M  END


  Mrv1652309082216152D          

 25 26  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\C(=C\C1=CC=C(O)C=C1)\C(\O)=N\C=C\C1=CC=C(OC)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18BrNO4/c1-24-17-8-5-14(11-16(17)20)9-10-21-19(23)18(25-2)12-13-3-6-15(22)7-4-13/h3-12,22H,1-2H3,(H,21,23)/b10-9+,18-12+

> <INCHI_KEY>
UCXFHNQSLPZQNU-DBJUCQNNSA-N

> <FORMULA>
C19H18BrNO4

> <MOLECULAR_WEIGHT>
404.26

> <EXACT_MASS>
403.041921

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6965455931325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,2E)-N-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid

> <JCHEM_LOGP>
4.173532330966817

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.289346310787082

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.949182071728812

> <JCHEM_PKA_STRONGEST_BASIC>
3.195424962752441

> <JCHEM_POLAR_SURFACE_AREA>
71.28

> <JCHEM_REFRACTIVITY>
102.54670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2E)-N-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   24 Br   UNK     0      -9.336  -6.930   0.000  0.00  0.00          Br+0
HETATM   25  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   17                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈BrNO₄

Average Mass

404.2600 Da

Monoisotopic Mass

403.04192 Da

IUPAC Name

(Z,2E)-N-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid

Traditional Name

(Z,2E)-N-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

CO\C(=C\C1=CC=C(O)C=C1)\C(\O)=N\C=C\C1=CC=C(OC)C(Br)=C1

InChI Identifier

InChI=1S/C19H18BrNO4/c1-24-17-8-5-14(11-16(17)20)9-10-21-19(23)18(25-2)12-13-3-6-15(22)7-4-13/h3-12,22H,1-2H3,(H,21,23)/b10-9+,18-12+

InChI Key

UCXFHNQSLPZQNU-DBJUCQNNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Botryllus schlosseri	LOTUS Database	35616633

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 amide
Coumaric acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organohalogen compound
Organobromide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.17	ChemAxon
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.55 m³·mol⁻¹	ChemAxon
Polarizability	38.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8539274

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10363825

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid (NP0268972)

MOL for NP0268972 ((z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid)

3D MOL for NP0268972 ((z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid)

3D SDF for NP0268972 ((z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid)

3D-SDF for NP0268972 ((z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid)

PDB for NP0268972 ((z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid)

3D PDB for NP0268972 ((z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid)

SMILES for NP0268972 ((z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid)

INCHI for NP0268972 ((z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid)

Structure for NP0268972 ((z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid)

3D Structure for NP0268972 ((z,2e)-n-[(1e)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enimidic acid)