NP-MRD: Showing NP-Card for (2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid (NP0181739)

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Record Information

Version

2.0

Created at

2022-09-03 20:18:51 UTC

Updated at

2022-09-03 20:18:51 UTC

NP-MRD ID

NP0181739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid

Description

Marmeline belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Marmeline is a strong basic compound (based on its pKa). Outside of the human body, Marmeline has been detected, but not quantified in, fruits. (2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid is found in Aegle marmelos. This could make marmeline a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305042D          

 26 27  0  0  0  0            999 V2000
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   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
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 15 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  2  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -7.1294   -2.1696    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882   -0.9856   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4970   -0.6967   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   -0.1634    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    1.0293   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    1.1081   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    1.2153   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    1.2907    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    1.3968    1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    1.4290    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    1.5411    1.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5983    2.4691    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.1769    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.3261    0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682   -0.4356    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.0329    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -0.9328   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555   -1.1877   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -1.0424   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007   -1.2526    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588   -0.9701    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436   -0.4482   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320   -0.2206   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7927   -0.5017   -2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    1.3527   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    1.2480   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7199   -1.9557    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2454   -2.7625    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7593   -2.8792    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092   -0.6278   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2464   -1.4804   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0769    0.2463   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321   -0.4129    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338    1.1101   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620    1.9167    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.2864    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.4509    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    1.8816    2.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    2.1904    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.5380    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.2113    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    0.8782    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -1.1385   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -1.5662   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -1.7543    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525   -1.1675    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426   -0.2193    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8293    0.1916   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748   -0.3147   -3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    1.3727   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948    1.1897   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 25  1  0
 25 26  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 26  7  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 25 50  1  0
 26 51  1  0
 11 38  1  1
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END


  Mrv0541 05061305042D          

 26 27  0  0  0  0            999 V2000
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   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
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 15 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  2  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCOC1=CC=C(C=C1)C(O)C\N=C(/O)\C=C/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8-

> <INCHI_KEY>
AQBWTILJYRVPPH-JYRVWZFOSA-N

> <FORMULA>
C22H25NO3

> <MOLECULAR_WEIGHT>
351.4388

> <EXACT_MASS>
351.183443671

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93398175475373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,2Z)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.670136838333334

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.127062737699305

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.695193335911608

> <JCHEM_PKA_STRONGEST_BASIC>
4.247125533522354

> <JCHEM_POLAR_SURFACE_AREA>
62.05000000000001

> <JCHEM_REFRACTIVITY>
106.457

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2Z)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -5.335  13.860   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -8.002  15.400   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   18                                                       
CONECT    7    5   18                                                       
CONECT    8   13   18                                                       
CONECT    9   11   19                                                       
CONECT   10   12   19                                                       
CONECT   11    9   20                                                       
CONECT   12   10   20                                                       
CONECT   13    8   22                                                       
CONECT   14   15   17                                                       
CONECT   15   14   26                                                       
CONECT   16   21   23                                                       
CONECT   17    1    2   14                                                  
CONECT   18    6    7    8                                                  
CONECT   19    9   10   21                                                  
CONECT   20   11   12   26                                                  
CONECT   21   16   19   24                                                  
CONECT   22   13   23   25                                                  
CONECT   23   16   22                                                       
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
N-2-Hydroxy-2-[4-(3,3-dimethylallyloxy)phenyl]ethylcinnamide	HMDB
N-Cinnamoyl-O-prenyloctopamine	HMDB
N-[2-Hydroxy-2-[4-[(3-methyl-2-butenyl)oxy]phenyl]ethyl]-3-phenyl-2-propenamide	HMDB
(2Z)-N-(2-Hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidate	Generator

Chemical Formula

C₂₂H₂₅NO₃

Average Mass

351.4388 Da

Monoisotopic Mass

351.18344 Da

IUPAC Name

(Z,2Z)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid

Traditional Name

(Z,2Z)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCOC1=CC=C(C=C1)C(O)C\N=C(/O)\C=C/C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8-

InChI Key

AQBWTILJYRVPPH-JYRVWZFOSA-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
Aegle marmelos	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic alcohol
Alcohol
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	4.27	ALOGPS
logP	4.67	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.7	ChemAxon
pKa (Strongest Basic)	4.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.46 m³·mol⁻¹	ChemAxon
Polarizability	39.93 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

HMDB0030192

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002010

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

131750977

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid (NP0181739)

MOL for NP0181739 ((2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid)

3D MOL for NP0181739 ((2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid)

3D SDF for NP0181739 ((2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid)

3D-SDF for NP0181739 ((2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid)

PDB for NP0181739 ((2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid)

3D PDB for NP0181739 ((2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid)

SMILES for NP0181739 ((2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid)

INCHI for NP0181739 ((2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid)

Structure for NP0181739 ((2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid)

3D Structure for NP0181739 ((2z)-n-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidic acid)