NP-MRD: Showing NP-Card for (2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one (NP0279865)

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Record Information

Version

2.0

Created at

2022-09-09 05:24:29 UTC

Updated at

2022-09-09 05:24:29 UTC

NP-MRD ID

NP0279865

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one

Description

13-Hydroxypretenellin B 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 13-hydroxypretenellin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207242D          

 27 28  0  0  1  0            999 V2000
   -1.4289    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
    0.0000    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 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 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
   -0.7145   -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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   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
   -1.4289   -2.4750    0.0000 C   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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  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    3.3000    0.0000 C   0  0  2  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    3.7125    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  2  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
  8 10  1  0  0  0  0
 10 11  2  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
    3.4815   -1.3798    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    0.0175    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    0.4551    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -0.3976    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.1131    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    1.3787    0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -0.7077   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -2.0694   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -2.7583    0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -2.8703   -0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -2.2742   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -0.9169   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6500   -0.2522   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -0.6827    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570   -0.0698    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1805    0.9963   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4364    1.6052   -0.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1215    1.4307   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    0.8151   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -0.1254   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    1.2123   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    0.9495    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879    0.5461    0.5209 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9201    1.1266    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495    1.0961   -0.6034 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6948    0.6939   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007    2.4877   -0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -1.5811   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -1.6329    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -2.0891    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    1.5309    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -1.4338    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -3.4021   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245   -2.8806   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5316   -1.5251    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7901   -0.4275    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1132    1.2465   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185    2.2744   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    1.1785   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    1.9946   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    1.9767    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -0.5285    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785    1.1469    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    0.4814    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    2.1760    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797    0.7578   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636    0.7805    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3390    1.3856   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8998   -0.3189   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9491    2.8185   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 27  1  0
 25 23  1  0
 23 24  1  0
 23 22  1  0
 22  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  2  0
 20 21  1  0
 20  7  1  0
 19 13  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 25 46  1  6
 27 50  1  0
 23 42  1  1
 24 43  1  0
 24 44  1  0
 24 45  1  0
 22 41  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  9 33  1  0
 11 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 21 40  1  0
M  END


  Mrv1652309092207242D          

 27 28  0  0  1  0            999 V2000
   -1.4289    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
    0.0000    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 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 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
   -0.7145   -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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   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
   -1.4289   -2.4750    0.0000 C   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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  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    3.3000    0.0000 C   0  0  2  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    3.7125    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  2  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
  8 10  1  0  0  0  0
 10 11  2  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0279865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)[C@@H](C)\C=C(/C)\C=C\C(=O)C1=C(O)N=CC(C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5/c1-12(10-13(2)14(3)23)4-9-18(25)19-20(26)17(11-22-21(19)27)15-5-7-16(24)8-6-15/h4-11,13-14,23-24H,1-3H3,(H2,22,26,27)/b9-4+,12-10+/t13-,14-/m0/s1

> <INCHI_KEY>
SSYPDPRDJOVODP-WDPXSYLKSA-N

> <FORMULA>
C21H23NO5

> <MOLECULAR_WEIGHT>
369.417

> <EXACT_MASS>
369.157622845

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.218111092458926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6S,7S)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one

> <JCHEM_LOGP>
4.647150680666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.57560046060063

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.836622047470822

> <JCHEM_PKA_STRONGEST_BASIC>
0.41079942945559617

> <JCHEM_POLAR_SURFACE_AREA>
110.88000000000001

> <JCHEM_REFRACTIVITY>
106.03820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6S,7S)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   4.620   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   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   12    7   21                                                  
CONECT   21   20                                                            
CONECT   22    2   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
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

(2E,4E,6S,7S)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one

Traditional Name

(2E,4E,6S,7S)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@@H](C)\C=C(/C)\C=C\C(=O)C1=C(O)N=CC(C2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C21H23NO5/c1-12(10-13(2)14(3)23)4-9-18(25)19-20(26)17(11-22-21(19)27)15-5-7-16(24)8-6-15/h4-11,13-14,23-24H,1-3H3,(H2,22,26,27)/b9-4+,12-10+/t13-,14-/m0/s1

InChI Key

SSYPDPRDJOVODP-WDPXSYLKSA-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
Ketone
Lactam
Secondary alcohol
Azacycle
Organonitrogen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
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
logP	4.65	ChemAxon
pKa (Strongest Acidic)	7.84	ChemAxon
pKa (Strongest Basic)	0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.04 m³·mol⁻¹	ChemAxon
Polarizability	40.22 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

Not Available

Chemspider ID

32769098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60148210

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one (NP0279865)

MOL for NP0279865 ((2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one)

3D MOL for NP0279865 ((2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one)

3D SDF for NP0279865 ((2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one)

3D-SDF for NP0279865 ((2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one)

PDB for NP0279865 ((2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one)

3D PDB for NP0279865 ((2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one)

SMILES for NP0279865 ((2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one)

INCHI for NP0279865 ((2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one)

Structure for NP0279865 ((2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one)

3D Structure for NP0279865 ((2e,4e,6s,7s)-1-[2,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-3-yl]-7-hydroxy-4,6-dimethylocta-2,4-dien-1-one)