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Showing NP-Card for Clovamide (NP0337998)

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Record Information
Version2.0
Created at2024-09-11 13:23:24 UTC
Updated at2024-09-11 13:23:25 UTC
NP-MRD IDNP0337998
Secondary Accession NumbersNone
Natural Product Identification
Common NameClovamide
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337998 (Clovamide)


  Mrv2104 05262315552D          

 26 27  0  0  0  0            999 V2000
    4.1950    2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    0.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -0.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
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3D MOL for NP0337998 (Clovamide)

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3D SDF for NP0337998 (Clovamide)

  Mrv2104 05262315552D          

 26 27  0  0  0  0            999 V2000
    4.1950    2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    0.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -0.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)\C=C/C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3-

> <INCHI_KEY>
GPZFXSWMDFBRGS-UTCJRWHENA-N

> <FORMULA>
C18H17NO7

> <MOLECULAR_WEIGHT>
359.334

> <EXACT_MASS>
359.100501891

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.68630004635767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enamido]propanoic acid

> <JCHEM_LOGP>
2.041632343666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.951570641837908

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2217271494250985

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6932307838590303

> <JCHEM_POLAR_SURFACE_AREA>
147.32

> <JCHEM_REFRACTIVITY>
92.89989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337998 (Clovamide)
Download
PDB for NP0337998 (Clovamide)
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  O   UNK     0       7.831   3.772   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.549   2.918   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.125   3.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.844   2.918   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.844   1.495   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.125   0.641   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.549   1.495   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.831   0.641   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -7.831  -0.214   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.407  -1.068   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.125  -0.214   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.844  -0.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.420  -0.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.138  -1.068   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.284  -0.214   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.563   3.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.138   2.918   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.709   1.352   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.274   0.641   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.569  -3.061   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.854  -2.633   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.850  -3.772   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.844  -2.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.125  -3.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.549  -2.491   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.831  -3.345   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   18                                                       
CONECT   16    4   17                                                       
CONECT   17   16   18                                                       
CONECT   18   15   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   14   20   22                                                  
CONECT   22   21                                                            
CONECT   23   12   24                                                       
CONECT   24   23   25                                                       
CONECT   25   10   24   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

Download
3D PDB for NP0337998 (Clovamide)
Download
SMILES for NP0337998 (Clovamide)
OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)\C=C/C1=CC=C(O)C(O)=C1
Download
INCHI for NP0337998 (Clovamide)
InChI=1/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3-
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H17NO7
Average Mass359.3340 Da
Monoisotopic Mass359.10050 Da
IUPAC Name3-(3,4-dihydroxyphenyl)-2-[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enamido]propanoic acid
Traditional Name3-(3,4-dihydroxyphenyl)-2-[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enamido]propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)\C=C/C1=CC=C(O)C(O)=C1
InChI Identifier
InChI=1/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3-
InChI KeyGPZFXSWMDFBRGS-UTCJRWHENA-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
logP2.04ChemAxon
pKa (Strongest Acidic)3.22ChemAxon
pKa (Strongest Basic)-0.69ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area147.32 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity92.9 m³·mol⁻¹ChemAxon
Polarizability34.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available