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Showing NP-Card for 4-Coumaroyl-2-hydroxyputrescine (NP0334925)

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Record Information
Version2.0
Created at2024-09-10 23:05:55 UTC
Updated at2024-09-10 23:05:55 UTC
NP-MRD IDNP0334925
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Coumaroyl-2-hydroxyputrescine
Description Based on a literature review very few articles have been published on 4-Coumaroyl-2-hydroxyputrescine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334925 (4-Coumaroyl-2-hydroxyputrescine)


  Mrv2104 05262301382D          

 18 18  0  0  0  0            999 V2000
   -0.7145    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  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 12  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
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3D MOL for NP0334925 (4-Coumaroyl-2-hydroxyputrescine)

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3D SDF for NP0334925 (4-Coumaroyl-2-hydroxyputrescine)

  Mrv2104 05262301382D          

 18 18  0  0  0  0            999 V2000
   -0.7145    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  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 12  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCC(O)CNC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H18N2O3/c14-8-7-12(17)9-15-13(18)6-3-10-1-4-11(16)5-2-10/h1-6,12,16-17H,7-9,14H2,(H,15,18)/b6-3+

> <INCHI_KEY>
XBVRGBGSLROQIA-ZZXKWVIFNA-N

> <FORMULA>
C13H18N2O3

> <MOLECULAR_WEIGHT>
250.298

> <EXACT_MASS>
250.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.507925932806096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enamide

> <JCHEM_LOGP>
-0.8399410325425508

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.805904439299901

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.16952380626166

> <JCHEM_PKA_STRONGEST_BASIC>
9.778236989992395

> <JCHEM_POLAR_SURFACE_AREA>
95.58

> <JCHEM_REFRACTIVITY>
70.5374

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334925 (4-Coumaroyl-2-hydroxyputrescine)
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PDB for NP0334925 (4-Coumaroyl-2-hydroxyputrescine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  N   UNK     0      -1.334   0.000   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.667   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.002   0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    1    9   10                                                  
CONECT    8    3                                                            
CONECT    9    7   11                                                       
CONECT   10    7                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0334925 (4-Coumaroyl-2-hydroxyputrescine)
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SMILES for NP0334925 (4-Coumaroyl-2-hydroxyputrescine)
NCCC(O)CNC(=O)\C=C\C1=CC=C(O)C=C1
Download
INCHI for NP0334925 (4-Coumaroyl-2-hydroxyputrescine)
InChI=1/C13H18N2O3/c14-8-7-12(17)9-15-13(18)6-3-10-1-4-11(16)5-2-10/h1-6,12,16-17H,7-9,14H2,(H,15,18)/b6-3+
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H18N2O3
Average Mass250.2980 Da
Monoisotopic Mass250.13174 Da
IUPAC Name(2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enamide
Traditional Name(2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enamide
CAS Registry NumberNot Available
SMILES
NCCC(O)CNC(=O)\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1/C13H18N2O3/c14-8-7-12(17)9-15-13(18)6-3-10-1-4-11(16)5-2-10/h1-6,12,16-17H,7-9,14H2,(H,15,18)/b6-3+
InChI KeyXBVRGBGSLROQIA-ZZXKWVIFNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP-0.84ChemAxon
pKa (Strongest Acidic)9.17ChemAxon
pKa (Strongest Basic)9.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area95.58 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity70.54 m³·mol⁻¹ChemAxon
Polarizability27.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
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