NP-MRD: Showing NP-Card for N-Cinnamoyl-O-prenyloctopamine (NP0084541)

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Record Information

Version

2.0

Created at

2022-04-29 05:15:10 UTC

Updated at

2022-04-29 05:15:10 UTC

NP-MRD ID

NP0084541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Cinnamoyl-O-prenyloctopamine

Description

N-[2-Hydroxy-2-[4-(3,3-dimethylallyloxy)phenyl]ethyl]cinnamamide belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. N-Cinnamoyl-O-prenyloctopamine is found in Aegle marmelos . Based on a literature review very few articles have been published on N-[2-Hydroxy-2-[4-(3,3-dimethylallyloxy)phenyl]ethyl]cinnamamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207152D          

 26 27  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 O   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   -2.8875    0.0000 N   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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    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
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    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
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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   -3.3000    0.0000 C   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   -2.0625    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
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.0287    4.3696   -1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    3.0117   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828    2.5041   -1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    2.2784   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    2.8630   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    2.1087   -0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    0.8483   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    0.2263    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -1.0431    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -1.7689    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -3.0871    1.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8579   -4.1396    0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -3.0419    2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -3.0197    1.5074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -3.0424    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -4.0186    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -1.8993    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547   -1.9542    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -0.8632    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    0.3696    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.3854    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4520    1.2006    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874   -0.0267   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431   -1.0281   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -1.1474   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817    0.1198   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636    5.0311   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606    4.8057   -2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445    4.3432   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7042    1.3934   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    2.7320   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0284    2.9432   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    1.3083   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    3.9222   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    2.8666    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869    0.7415    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -1.4578    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -3.3442    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -3.8796   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -3.8958    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -2.1440    2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -4.3000    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -1.0330    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -2.8658   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    0.5438    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    2.3398    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    1.9957    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428   -0.1932   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161   -2.0118   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   -1.6464   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    0.5997   -1.5026 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  1  0
 15 16  2  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
 14 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


  Mrv1652304292207152D          

 26 27  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 O   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   -2.8875    0.0000 N   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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    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
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    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
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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   -3.3000    0.0000 C   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   -2.0625    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
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCOC1=CC=C(C=C1)C(O)CNC(=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-MDWZMJQESA-N

> <FORMULA>
C22H25NO3

> <MOLECULAR_WEIGHT>
351.446

> <EXACT_MASS>
351.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.6124894183802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enamide

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.850532711333333

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.761553335210476

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087999632130341

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4489734309447285

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
105.93530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -5.390   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  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10   18                                                       
CONECT   18   17    7                                                       
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₅NO₃

Average Mass

351.4460 Da

Monoisotopic Mass

351.18344 Da

IUPAC Name

(2E)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enamide

Traditional Name

(2E)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enamide

CAS Registry Number

Not Available

SMILES

CC(C)=CCOC1=CC=C(C=C1)C(O)CNC(=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-MDWZMJQESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid amides

Direct Parent

Cinnamic acid amides

Alternative Parents

Substituents

Cinnamic acid amide
Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Aromatic alcohol
Organic nitrogen 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	3.6	ALOGPS
logP	3.85	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.94 m³·mol⁻¹	ChemAxon
Polarizability	40.61 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

C00053997

Chemspider ID

103877334

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101643367

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-Cinnamoyl-O-prenyloctopamine (NP0084541)

MOL for NP0084541 (N-Cinnamoyl-O-prenyloctopamine)

3D MOL for NP0084541 (N-Cinnamoyl-O-prenyloctopamine)

3D SDF for NP0084541 (N-Cinnamoyl-O-prenyloctopamine)

3D-SDF for NP0084541 (N-Cinnamoyl-O-prenyloctopamine)

PDB for NP0084541 (N-Cinnamoyl-O-prenyloctopamine)

3D PDB for NP0084541 (N-Cinnamoyl-O-prenyloctopamine)

SMILES for NP0084541 (N-Cinnamoyl-O-prenyloctopamine)

INCHI for NP0084541 (N-Cinnamoyl-O-prenyloctopamine)

Structure for NP0084541 (N-Cinnamoyl-O-prenyloctopamine)

3D Structure for NP0084541 (N-Cinnamoyl-O-prenyloctopamine)