NP-MRD: Showing NP-Card for 3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid (NP0306567)

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Record Information

Version

2.0

Created at

2022-09-10 23:07:09 UTC

Updated at

2022-09-10 23:07:10 UTC

NP-MRD ID

NP0306567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid

Description

3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. 3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid is found in Acorus gramineus, Annona cherimola, Annona glabra, Annona montana, Antidesma membranaceum, Antidesma pentandrum, Aristolochia elegans, Beta vulgaris, Cananga odorata, Cannabis sativa, Capsicum annuum, Pisonia umbellifera, Ceratostigma willmottianum, Chelonanthus albus, Chenopodium album, Colocasia antiquorum, Cryptocarya concinna, Deprea subtriflora, Tetradium glabrifolium, Fagopyrum megacarpum, Fibraurea tinctoria, Hibiscus syriacus, Hibiscus taiwanensis, Hornstedtia reticulata, Hyoscyamus niger, Hypecoum imberbe, Illigera luzonensis, Limonium sinense, Lindera glauca, Litsea acutivena, Litsea hypophaea, Machilus zuihoensis, Magnolia alba, Magnolia compressa, Mitrephora tomentosa, Mollinedia gilgiana, Monascus pilosus, Mucuna birdwoodiana, Nelumbo nucifera, Peperomia blanda, Peperomia heyneana, Physalis sordida, Piper caninum, Piper hispidum, Piper lolot, Piper nigrum, Piper sanctum, Piper umbellatum, Polyalthia suberosa, Roemeria refracta, Salsola collina, Schizanthus litoralis, Sinomenium acutum, Solanum melongena, Solanum nigrum, Solanum tuberosum, Synsepalum dulcificum, Talipariti tiliaceum, Tinospora crispa, Tribulus terrestris, Xanthium sibiricum, Xylopia aethiopica and Zanthoxylum beecheyanum. 3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -6.8024    0.4180   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304    1.0625   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    0.6885    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -0.2660   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -0.6842    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   -1.7667   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -2.1730   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517   -1.7447   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.5733   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.5514    0.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.2546    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -0.2116   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1021   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044    1.4278   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    1.7063   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707    0.6772   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    1.0155   -0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2614   -0.6397   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -0.9100   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.0553    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    0.9249    2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    1.2895    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    2.2553    2.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287    0.8348   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061   -0.6711   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    0.6876   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -0.7098   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -2.4923   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -3.1935   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    0.2313    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    0.6988    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -1.0493    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -1.1650   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.5807   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    2.2274   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    2.7266   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    1.1638    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041   -1.4299   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -1.9688   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.3593    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    1.3928    2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    2.7581    3.0646 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
M  END


  Mrv1533004161508022D          

 23 24  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   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 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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   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
    3.5724   -3.7125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    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
 13 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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)

> <INCHI_KEY>
NPNNKDMSXVRADT-UHFFFAOYSA-N

> <FORMULA>
C18H19NO4

> <MOLECULAR_WEIGHT>
313.353

> <EXACT_MASS>
313.131408096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.365874825125886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.801152125333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.038830256544559

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.354466139713836

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38801672089618655

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
89.57140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    3   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidate	Generator

Chemical Formula

C₁₈H₁₉NO₄

Average Mass

313.3530 Da

Monoisotopic Mass

313.13141 Da

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

Traditional Name

3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)

InChI Key

NPNNKDMSXVRADT-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

Species Name	Source	Reference
Acorus gramineus	LOTUS Database	35616633
Annona cherimola	LOTUS Database	35616633
Annona glabra	LOTUS Database	35616633
Annona montana	LOTUS Database	35616633
Antidesma membranaceum	LOTUS Database	35616633
Antidesma pentandrum	LOTUS Database	35616633
Aristolochia elegans	LOTUS Database	35616633
Beta vulgaris	LOTUS Database	35616633
Cananga odorata	LOTUS Database	35616633
Cannabis sativa	LOTUS Database	35616633
Capsicum annuum	LOTUS Database	35616633
Ceodes umbellifera	LOTUS Database	35616633
Ceratostigma willmottianum	LOTUS Database	35616633
Chelonanthus albus	LOTUS Database	35616633
Chenopodium album	LOTUS Database	35616633
Colocasia antiquorum	LOTUS Database	35616633
Cryptocarya concinna	LOTUS Database	35616633
Deprea subtriflora	LOTUS Database	35616633
Euodia fargesii	LOTUS Database	35616633
Fagopyrum megacarpum	LOTUS Database	35616633
Fibraurea tinctoria	LOTUS Database	35616633
Hibiscus syriacus	LOTUS Database	35616633
Hibiscus taiwanensis	LOTUS Database	35616633
Hornstedtia reticulata	LOTUS Database	35616633
Hyoscyamus niger	LOTUS Database	35616633
Hypecoum imberbe	LOTUS Database	35616633
Illigera luzonensis	LOTUS Database	35616633
Limonium sinense	LOTUS Database	35616633
Lindera glauca	LOTUS Database	35616633
Litsea acutivena	LOTUS Database	35616633
Litsea hypophaea	LOTUS Database	35616633
Machilus zuihoensis	LOTUS Database	35616633
Michelia alba	LOTUS Database	35616633
Michelia compressa	LOTUS Database	35616633
Mitrephora tomentosa	LOTUS Database	35616633
Mollinedia gilgiana	LOTUS Database	35616633
Monascus pilosus	LOTUS Database	35616633
Mucuna birdwoodiana	LOTUS Database	35616633
Nelumbo nucifera	LOTUS Database	35616633
Peperomia blanda	LOTUS Database	35616633
Peperomia heyneana	LOTUS Database	35616633
Physalis sordida	LOTUS Database	35616633
Piper caninum	LOTUS Database	35616633
Piper hispidum	LOTUS Database	35616633
Piper lolot	LOTUS Database	35616633
Piper nigrum	LOTUS Database	35616633
Piper sanctum	LOTUS Database	35616633
Piper umbellatum	LOTUS Database	35616633
Polyalthia suberosa	LOTUS Database	35616633
Roemeria refracta	LOTUS Database	35616633
Salsola collina	LOTUS Database	35616633
Schizanthus litoralis	LOTUS Database	35616633
Sinomenium acutum	LOTUS Database	35616633
Solanum melongena	LOTUS Database	35616633
Solanum nigrum	LOTUS Database	35616633
Solanum tuberosum	LOTUS Database	35616633
Synsepalum dulcificum	LOTUS Database	35616633
Talipariti tiliaceum	LOTUS Database	35616633
Tinospora crispa	LOTUS Database	35616633
Tribulus terrestris	LOTUS Database	35616633
Xanthium sibiricum	LOTUS Database	35616633
Xylopia aethiopica	LOTUS Database	35616633
Zanthoxylum beecheyanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

an amide (CPD-440 )

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	2.46	ALOGPS
logP	2.8	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	-0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.57 m³·mol⁻¹	ChemAxon
Polarizability	34.37 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

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

125213

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid (NP0306567)

MOL for NP0306567 (3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

3D MOL for NP0306567 (3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

3D SDF for NP0306567 (3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

3D-SDF for NP0306567 (3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

PDB for NP0306567 (3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

3D PDB for NP0306567 (3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

SMILES for NP0306567 (3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

INCHI for NP0306567 (3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

Structure for NP0306567 (3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

3D Structure for NP0306567 (3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)