NP-MRD: Showing NP-Card for 3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one (NP0307661)

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Record Information

Version

2.0

Created at

2022-09-11 00:56:53 UTC

Updated at

2022-09-11 00:56:54 UTC

NP-MRD ID

NP0307661

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one

Description

Tenellin belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on Tenellin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112202562D          

 27 28  0  0  0  0            999 V2000
   -2.1434    3.7125    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
   -1.4289    2.4750    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
   -0.7145    2.0625    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
   -1.4289    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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  1  0  0  0  0
  3  5  1  0  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 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
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 15 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -6.3499    2.3550   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4733    0.8823   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379    0.4550    0.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3980    1.2222    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.8447    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -0.0944    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -1.4733    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    0.3253    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -0.5396    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -0.0687    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    1.1750   -0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -0.8705    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -0.2561   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    1.0434   -0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -0.9995    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   -0.3226   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    0.5398   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    1.2127   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    1.0160   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235    1.6771   -0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5563    0.1545    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3727   -0.5129    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -2.3358    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -2.9479    0.5190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -4.2904    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -2.2210    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -2.8379    0.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288    2.8657   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3835    2.7922   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417    2.6264   -2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528    0.3266   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5218    0.5473   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142   -0.6313    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475    1.5024    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354    2.1682    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338    0.6523    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    1.8480   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -2.1858    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -1.4866    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.8597   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    1.3809   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -1.5581    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    1.8688   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275    0.6906   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155    1.8812   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0747    2.3086   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181    0.0250    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749   -1.1881    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352   -2.9350    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -4.7722    0.6785 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
  3  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
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 26 12  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  1
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 14 43  1  0
 23 49  1  0
 25 50  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
M  END


  Mrv1652309112202562D          

 27 28  0  0  0  0            999 V2000
   -2.1434    3.7125    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
   -1.4289    2.4750    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
   -0.7145    2.0625    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
   -1.4289    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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  1  0  0  0  0
  3  5  1  0  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 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
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 15 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0307661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)\C=C(/C)\C=C\C(=O)C1=C(O)C(=CN(O)C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-13,23,25,27H,4H2,1-3H3/b10-5+,14-11+

> <INCHI_KEY>
YELFBSBOFKWHSL-QDPFKYGGSA-N

> <FORMULA>
C21H23NO5

> <MOLECULAR_WEIGHT>
369.417

> <EXACT_MASS>
369.157622845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.43962074795296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one

> <JCHEM_LOGP>
3.833529848333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.86524476625021

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.170338243227905

> <JCHEM_PKA_STRONGEST_BASIC>
-4.76690961284491

> <JCHEM_POLAR_SURFACE_AREA>
98.07000000000001

> <JCHEM_REFRACTIVITY>
106.35789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   26                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   15   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   12   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃NO₅

Average Mass

369.4170 Da

Monoisotopic Mass

369.15762 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C(/C)\C=C\C(=O)C1=C(O)C(=CN(O)C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C21H23NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-13,23,25,27H,4H2,1-3H3/b10-5+,14-11+

InChI Key

YELFBSBOFKWHSL-QDPFKYGGSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

3-phenylpyridine
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Dihydropyridine
Hydroxypyridine
Phenol
Pyridinone
Monocyclic benzene moiety
Hydropyridine
Benzenoid
Acryloyl-group
Enone
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Alpha,beta-unsaturated ketone
Lactam
Ketone
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029081

Chemspider ID

10207541

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54704235

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one (NP0307661)

MOL for NP0307661 (3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one)

3D MOL for NP0307661 (3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one)

3D SDF for NP0307661 (3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one)

3D-SDF for NP0307661 (3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one)

PDB for NP0307661 (3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one)

3D PDB for NP0307661 (3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one)

SMILES for NP0307661 (3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one)

INCHI for NP0307661 (3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one)

Structure for NP0307661 (3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one)

3D Structure for NP0307661 (3-[(2e,4e)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one)