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Showing NP-Card for Carnocin U I49 (NP0338383)

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Record Information
Version2.0
Created at2024-09-11 15:10:35 UTC
Updated at2024-09-11 15:10:36 UTC
NP-MRD IDNP0338383
Secondary Accession NumbersNone
Natural Product Identification
Common NameCarnocin U I49
DescriptionCarnocin U I49 belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Carnocin U I49 is a moderately basic compound (based on its pKa). Outside of the human body, Carnocin U I49 has been detected, but not quantified in, fishes. This could make carnocin u I49 a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338383 (Carnocin U I49)


  Mrv0541 05061310182D          

 25 26  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 17  3  0  0  0  0
 24 18  2  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
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3D MOL for NP0338383 (Carnocin U I49)

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3D SDF for NP0338383 (Carnocin U I49)

  Mrv0541 05061310182D          

 25 26  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 17  3  0  0  0  0
 24 18  2  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCOC1=CC=C(\C=N\C2=CC=C(C=C2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3/b24-18+

> <INCHI_KEY>
OUUJTVZTPFJGMR-HKOYGPOVSA-N

> <FORMULA>
C22H26N2O

> <MOLECULAR_WEIGHT>
334.4546

> <EXACT_MASS>
334.204513464

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.370155690017356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.648105325999999

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2078064999844553

> <JCHEM_POLAR_SURFACE_AREA>
45.379999999999995

> <JCHEM_REFRACTIVITY>
105.85000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338383 (Carnocin U I49)
Download
PDB for NP0338383 (Carnocin U I49)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.341  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      33.342  -6.930   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      26.674  -3.080   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   16                                                       
CONECT    8   12   19                                                       
CONECT    9   13   19                                                       
CONECT   10   14   20                                                       
CONECT   11   15   20                                                       
CONECT   12    8   21                                                       
CONECT   13    9   21                                                       
CONECT   14   10   22                                                       
CONECT   15   11   22                                                       
CONECT   16    7   25                                                       
CONECT   17   19   23                                                       
CONECT   18   20   24                                                       
CONECT   19    8    9   17                                                  
CONECT   20   10   11   18                                                  
CONECT   21   12   13   24                                                  
CONECT   22   14   15   25                                                  
CONECT   23   17                                                            
CONECT   24   18   21                                                       
CONECT   25   16   22                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

Download
3D PDB for NP0338383 (Carnocin U I49)
Download
SMILES for NP0338383 (Carnocin U I49)
CCCCCCCCOC1=CC=C(\C=N\C2=CC=C(C=C2)C#N)C=C1
Download
INCHI for NP0338383 (Carnocin U I49)
InChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3/b24-18+
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View in JSmol
Synonyms
ValueSource
4-(((e)-[4-(Octyloxy)phenyl]methylidene)amino)benzonitrileHMDB
p-Octyloxybenzylidene p-cyanoanilineHMDB
p-Octyloxybenzylidene-p-cyanoanilineHMDB
Chemical FormulaC22H26N2O
Average Mass334.4546 Da
Monoisotopic Mass334.20451 Da
IUPAC Name4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile
Traditional Name4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile
CAS Registry NumberNot Available
SMILES
CCCCCCCCOC1=CC=C(\C=N\C2=CC=C(C=C2)C#N)C=C1
InChI Identifier
InChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3/b24-18+
InChI KeyOUUJTVZTPFJGMR-HKOYGPOVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassNot Available
Direct ParentPhenol ethers  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Benzonitrile
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Shiff base
    • 

  • Aldimine
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Ether
    • 

  • Carbonitrile
    • 

  • Nitrile
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.32ALOGPS
logP6.65ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)2.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.38 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity105.85 m³·mol⁻¹ChemAxon
Polarizability41.37 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038223  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017466  
KNApSAcK IDNot Available
Chemspider ID125743  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available