NP-MRD: Showing NP-Card for (2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid (NP0256232)

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Record Information

Version

2.0

Created at

2022-09-07 20:58:57 UTC

Updated at

2022-09-07 20:58:57 UTC

NP-MRD ID

NP0256232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid

Description

Sinapoyl spermidine belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. (2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid is found in Brassica oleracea. Based on a literature review very few articles have been published on sinapoyl spermidine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222582D          

 25 25  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    4.9500    0.0000 O   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
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 N   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
    1.4289    4.9500    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    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
    6.4373    1.9184   -2.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    0.9222   -2.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    0.1370   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.2652   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -0.5015   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -0.3874    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    0.5103   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.6525   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    1.6197   -0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.0934    0.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.1113    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    0.8422    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    0.7125    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772    1.6692   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    1.8398   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6199    0.9174   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601   -0.3502    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9443   -1.1828   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1772   -0.4551   -0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -1.4753    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4190   -1.6517    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435   -2.5971    1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   -3.4486    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768   -0.8320   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -0.9994   -0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    2.5375   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717    1.4812   -3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620    2.6488   -3.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    1.0282   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402   -1.0381    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.1881   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    2.6228   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -1.1423    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    0.2089    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    0.6259   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    1.8907    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -0.3431    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    1.0117    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    1.4856   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    2.6765   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9781    2.8211   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6275    1.4258   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340    0.6829   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384   -0.9512    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851   -0.1999    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6817   -1.4042   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9850   -2.1467    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6782   -0.4924   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8290   -0.9159    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -2.0904    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -3.7370    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626   -4.3816    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119   -2.9853    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9423   -0.4282   -1.2494 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  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 24  3  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
M  END


  Mrv1652309072222582D          

 25 25  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    4.9500    0.0000 O   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
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 N   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
    1.4289    4.9500    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    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(O)=NCCCCNCCCN)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O4/c1-24-15-12-14(13-16(25-2)18(15)23)6-7-17(22)21-11-4-3-9-20-10-5-8-19/h6-7,12-13,20,23H,3-5,8-11,19H2,1-2H3,(H,21,22)/b7-6+

> <INCHI_KEY>
ZLDDZZMJRUFHTG-VOTSOKGWSA-N

> <FORMULA>
C18H29N3O4

> <MOLECULAR_WEIGHT>
351.447

> <EXACT_MASS>
351.215806426

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.22537350269667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid

> <JCHEM_LOGP>
-1.3877393597037762

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.397518932338453

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.576387781940271

> <JCHEM_PKA_STRONGEST_BASIC>
10.533073759963049

> <JCHEM_POLAR_SURFACE_AREA>
109.33000000000001

> <JCHEM_REFRACTIVITY>
100.2574

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-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     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -16.004   9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -6.668   8.470   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.000   9.240   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.335   9.240   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -13.337   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -16.004   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
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                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₉N₃O₄

Average Mass

351.4470 Da

Monoisotopic Mass

351.21581 Da

IUPAC Name

(2E)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid

Traditional Name

(2E)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(O)=NCCCCNCCCN)=CC(OC)=C1O

InChI Identifier

InChI=1S/C18H29N3O4/c1-24-15-12-14(13-16(25-2)18(15)23)6-7-17(22)21-11-4-3-9-20-10-5-8-19/h6-7,12-13,20,23H,3-5,8-11,19H2,1-2H3,(H,21,22)/b7-6+

InChI Key

ZLDDZZMJRUFHTG-VOTSOKGWSA-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
Brassica oleracea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Ether
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
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	-1.4	ChemAxon
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	10.53	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	109.33 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	100.26 m³·mol⁻¹	ChemAxon
Polarizability	41.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

59650679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129847081

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-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid (NP0256232)

MOL for NP0256232 ((2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid)

3D MOL for NP0256232 ((2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid)

3D SDF for NP0256232 ((2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid)

3D-SDF for NP0256232 ((2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid)

PDB for NP0256232 ((2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid)

3D PDB for NP0256232 ((2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid)

SMILES for NP0256232 ((2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid)

INCHI for NP0256232 ((2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid)

Structure for NP0256232 ((2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid)

3D Structure for NP0256232 ((2e)-n-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidic acid)