NP-MRD: Showing NP-Card for (2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid (NP0246772)

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Record Information

Version

2.0

Created at

2022-09-07 08:21:01 UTC

Updated at

2022-09-07 08:21:01 UTC

NP-MRD ID

NP0246772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(2E)-N-[(2S)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). (2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid is found in Aegle marmelos. Based on a literature review very few articles have been published on (2E)-N-[(2S)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210212D          

 27 28  0  0  1  0            999 V2000
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
    1.4289   -2.4750    0.0000 N   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
    0.0000   -2.4750    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
    1.4289   -4.1250    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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    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
    0.7145   -5.3625    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 27  1  0  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -1.4168   -1.1068    1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -1.2180    0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    0.0146   -0.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3169    0.3998   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    0.5092   -0.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -0.5656   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -1.7890   -1.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -0.4640   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    0.6896   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7441    0.8092    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2339    2.0637    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5298    2.2831    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4065    1.2247    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9627   -0.0262    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6330   -0.2304    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -0.1157   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.7620    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007   -0.8866    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -0.3873   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -0.4827   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122   -1.0514   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -0.3916    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044    0.1242    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631    0.0273   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746    0.7853    1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    0.2695   -1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    0.3883   -1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -2.1067    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -0.7873    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -0.3394    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.7459    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -0.2788   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    1.4264   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -2.6316   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -1.3654   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    1.5566   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    2.9046    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8887    3.2665    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4361    1.3374    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6476   -0.8534    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229   -1.2209    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -1.1753    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595   -1.4228    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -1.1454   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -2.1316   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744   -0.3193    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9191   -1.0271   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    0.5626   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954    0.4770   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1821    0.7456    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6083    0.2443    2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803    1.8452    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.6731   -2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    0.9085   -2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 15 10  1  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  1
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END


  Mrv1652309072210212D          

 27 28  0  0  1  0            999 V2000
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
    1.4289   -2.4750    0.0000 N   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
    0.0000   -2.4750    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
    1.4289   -4.1250    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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    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
    0.7145   -5.3625    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](CN=C(O)\C=C\C1=CC=CC=C1)C1=CC=C(OCC=C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO3/c1-18(2)15-16-27-21-12-10-20(11-13-21)22(26-3)17-24-23(25)14-9-19-7-5-4-6-8-19/h4-15,22H,16-17H2,1-3H3,(H,24,25)/b14-9+/t22-/m1/s1

> <INCHI_KEY>
MLCNANOYWKNAAF-UBLKFNIESA-N

> <FORMULA>
C23H27NO3

> <MOLECULAR_WEIGHT>
365.473

> <EXACT_MASS>
365.199093733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.80188829888986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[(2S)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid

> <JCHEM_LOGP>
5.313263342000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.21175733569476

> <JCHEM_PKA_STRONGEST_BASIC>
4.163010914876327

> <JCHEM_POLAR_SURFACE_AREA>
51.05

> <JCHEM_REFRACTIVITY>
111.2082

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(2S)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    3   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   27                                                       
CONECT   27   26   16                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
(2E)-N-[(2S)-2-Methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidate	Generator

Chemical Formula

C₂₃H₂₇NO₃

Average Mass

365.4730 Da

Monoisotopic Mass

365.19909 Da

IUPAC Name

(2E)-N-[(2S)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid

Traditional Name

(2E)-N-[(2S)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

CO[C@H](CN=C(O)\C=C\C1=CC=CC=C1)C1=CC=C(OCC=C(C)C)C=C1

InChI Identifier

InChI=1S/C23H27NO3/c1-18(2)15-16-27-21-12-10-20(11-13-21)22(26-3)17-24-23(25)14-9-19-7-5-4-6-8-19/h4-15,22H,16-17H2,1-3H3,(H,24,25)/b14-9+/t22-/m1/s1

InChI Key

MLCNANOYWKNAAF-UBLKFNIESA-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 benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
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	5.31	ChemAxon
pKa (Strongest Acidic)	6.21	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.21 m³·mol⁻¹	ChemAxon
Polarizability	42.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

163185622

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid (NP0246772)

MOL for NP0246772 ((2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid)

3D MOL for NP0246772 ((2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid)

3D SDF for NP0246772 ((2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid)

3D-SDF for NP0246772 ((2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid)

PDB for NP0246772 ((2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid)

3D PDB for NP0246772 ((2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid)

SMILES for NP0246772 ((2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid)

INCHI for NP0246772 ((2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid)

Structure for NP0246772 ((2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid)

3D Structure for NP0246772 ((2e)-n-[(2s)-2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl]-3-phenylprop-2-enimidic acid)