NP-MRD: Showing NP-Card for n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid (NP0151876)

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Record Information

Version

2.0

Created at

2022-09-02 08:15:24 UTC

Updated at

2022-09-02 08:15:24 UTC

NP-MRD ID

NP0151876

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid

Description

Ypaoamide A belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on Ypaoamide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210152D          

 33 34  0  0  1  0            999 V2000
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    1.8904    0.0000 C   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  1  0  0  0  0
  8  9  2  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
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END

     RDKit          3D

 69 70  0  0  0  0  0  0  0  0999 V2000
   -0.4701    0.9399    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -0.4380    3.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -0.7619    2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -0.2265    2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -0.4274    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -1.1807    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0449    1.5199    3.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270    1.5042    2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479    0.9212    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    0.0969    0.8011 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4115    0.2481   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7027   -0.9732   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546   -1.1390   -2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   -0.1155   -2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9226   -0.3021   -3.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    1.1059   -2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172    1.2689   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -1.6926    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -0.9847    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -1.8219   -0.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -1.4261   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -2.1854   -2.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -0.1636   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -0.5100   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    0.7358   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    0.5979    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021   -0.0173   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6107    0.7300   -1.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3186   -1.4689   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9033    0.1855    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1990    0.4617    3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    2.1858    3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5729    1.0597    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737   -0.9692    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    1.4410   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -0.2975   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787   -1.7853   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686   -2.1013   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7646   -0.6133   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1954    1.9112   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    2.2332   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -2.0857    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -2.5713    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -0.7699    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.0383    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -3.2008   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    0.4096   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    0.4217   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -0.9829   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5391   -0.0299    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0
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 20 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 48  1  0
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 33 67  1  0
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  4 37  1  0
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 15 43  1  0
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 18 45  1  0
 19 46  1  0
 20 47  1  0
 11 39  1  0
 10 38  1  0
M  END


  Mrv1652309022210152D          

 33 34  0  0  1  0            999 V2000
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0151876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\C(CCN=C(O)CCCCC(C)(C)C)=C\C(=O)N1[C@@H](CC2=CC=C(O)C=C2)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N2O5/c1-26(2,3)15-6-5-7-23(30)27-16-14-22(33-4)18-25(32)28-20(10-13-24(28)31)17-19-8-11-21(29)12-9-19/h8-13,18,20,29H,5-7,14-17H2,1-4H3,(H,27,30)/b22-18+/t20-/m1/s1

> <INCHI_KEY>
ATTMLQCPKPSEGH-FCKILEINSA-N

> <FORMULA>
C26H36N2O5

> <MOLECULAR_WEIGHT>
456.583

> <EXACT_MASS>
456.262422267

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.13851204559387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3E)-5-[(2S)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.293608758666666

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.479695808956503

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.453412381365946

> <JCHEM_PKA_STRONGEST_BASIC>
4.340159044623874

> <JCHEM_POLAR_SURFACE_AREA>
99.42999999999999

> <JCHEM_REFRACTIVITY>
131.06419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3E)-5-[(2S)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.802   3.735   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.802   2.195   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.468   1.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.468  -0.115   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.134  -0.885   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.199  -0.115   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.134  -2.425   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.111  -3.330   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.576  -2.854   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.364  -4.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.904  -4.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.380  -3.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.845  -2.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.989  -3.885   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.669  -5.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.814  -6.422   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.278  -5.946   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.423  -6.976   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.599  -4.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.454  -3.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.134   2.195   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.199   1.425   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.533   2.195   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.867   1.425   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.867  -0.115   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.200   2.195   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.534   1.425   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.868   2.195   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.201   1.425   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.535   2.195   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.869   2.965   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.305   0.861   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.765   3.529   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21    3   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆N₂O₅

Average Mass

456.5830 Da

Monoisotopic Mass

456.26242 Da

IUPAC Name

N-[(3E)-5-[(2S)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid

Traditional Name

N-[(3E)-5-[(2S)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid

CAS Registry Number

Not Available

SMILES

CO\C(CCN=C(O)CCCCC(C)(C)C)=C\C(=O)N1[C@@H](CC2=CC=C(O)C=C2)C=CC1=O

InChI Identifier

InChI=1S/C26H36N2O5/c1-26(2,3)15-6-5-7-23(30)27-16-14-22(33-4)18-25(32)28-20(10-13-24(28)31)17-19-8-11-21(29)12-9-19/h8-13,18,20,29H,5-7,14-17H2,1-4H3,(H,27,30)/b22-18+/t20-/m1/s1

InChI Key

ATTMLQCPKPSEGH-FCKILEINSA-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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Fatty amide
N-acyl-amine
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Vinylogous ester
Pyrroline
Amino acid or derivatives
Carboxamide group
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen 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	4.58	ALOGPS
logP	4.29	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	6.45	ChemAxon
pKa (Strongest Basic)	4.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.43 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	131.06 m³·mol⁻¹	ChemAxon
Polarizability	50.14 Å³	ChemAxon
Number of Rings	2	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

78439848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44471103

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid (NP0151876)

MOL for NP0151876 (n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid)

3D MOL for NP0151876 (n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid)

3D SDF for NP0151876 (n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid)

3D-SDF for NP0151876 (n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid)

PDB for NP0151876 (n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid)

3D PDB for NP0151876 (n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid)

SMILES for NP0151876 (n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid)

INCHI for NP0151876 (n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid)

Structure for NP0151876 (n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid)

3D Structure for NP0151876 (n-[(3e)-5-[(2s)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2h-pyrrol-1-yl]-3-methoxy-5-oxopent-3-en-1-yl]-6,6-dimethylheptanimidic acid)