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Showing NP-Card for z-Clausenamide (NP0337947)

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Record Information
Version2.0
Created at2024-09-11 13:10:00 UTC
Updated at2024-09-11 13:10:00 UTC
NP-MRD IDNP0337947
Secondary Accession NumbersNone
Natural Product Identification
Common Namez-Clausenamide
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337947 (z-Clausenamide)


  Mrv2104 05262315422D          

 21 23  0  0  0  0            999 V2000
    3.2549    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    4.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0493    3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9093    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    3.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    1.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    3.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    2.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
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 21 18  2  0  0  0  0
M  END
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3D MOL for NP0337947 (z-Clausenamide)

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3D SDF for NP0337947 (z-Clausenamide)

  Mrv2104 05262315422D          

 21 23  0  0  0  0            999 V2000
    3.2549    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    4.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    4.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    3.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    1.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    3.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    2.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
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 19  1  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1\C=C/C2=CC=CC=C2C(C(O)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H17NO2/c1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-12,16-17,20H,1H3/b12-11-

> <INCHI_KEY>
VRSSZILNAITUII-QXMHVHEDNA-N

> <FORMULA>
C18H17NO2

> <MOLECULAR_WEIGHT>
279.339

> <EXACT_MASS>
279.125928791

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.66917726188028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-5-hydroxy-3-methyl-6-phenyl-3,4,5,6-tetrahydro-3-benzazocin-4-one

> <JCHEM_LOGP>
2.458250717666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.21589104396621

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.698457635171142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.805416760095564

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
83.0437

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337947 (z-Clausenamide)
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PDB for NP0337947 (z-Clausenamide)
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  C   UNK     0       6.076   1.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.256   9.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.682   7.933   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.783   8.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.732   2.258   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.732   3.798   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.399   1.488   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.092   6.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.372   7.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.399   4.568   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.024   1.169   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.564   1.169   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.935   2.258   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.435   6.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.935   3.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.024   4.887   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.564   4.887   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.653   3.798   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.653   2.258   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       4.153   6.309   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.076   4.387   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    2    9                                                       
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    5   13                                                       
CONECT    8    3   14                                                       
CONECT    9    4   14                                                       
CONECT   10    6   15                                                       
CONECT   11   12   13                                                       
CONECT   12   11   19                                                       
CONECT   13    7   11   15                                                  
CONECT   14    8    9   16                                                  
CONECT   15   10   13   16                                                  
CONECT   16   14   15   17                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19   21                                                  
CONECT   19    1   12   18                                                  
CONECT   20   17                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

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3D PDB for NP0337947 (z-Clausenamide)
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SMILES for NP0337947 (z-Clausenamide)
CN1\C=C/C2=CC=CC=C2C(C(O)C1=O)C1=CC=CC=C1
Download
INCHI for NP0337947 (z-Clausenamide)
InChI=1/C18H17NO2/c1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-12,16-17,20H,1H3/b12-11-
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H17NO2
Average Mass279.3390 Da
Monoisotopic Mass279.12593 Da
IUPAC Name(1Z)-5-hydroxy-3-methyl-6-phenyl-3,4,5,6-tetrahydro-3-benzazocin-4-one
Traditional Name(1Z)-5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one
CAS Registry NumberNot Available
SMILES
CN1\C=C/C2=CC=CC=C2C(C(O)C1=O)C1=CC=CC=C1
InChI Identifier
InChI=1/C18H17NO2/c1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-12,16-17,20H,1H3/b12-11-
InChI KeyVRSSZILNAITUII-QXMHVHEDNA-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
logP2.46ChemAxon
pKa (Strongest Acidic)12.7ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.54 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity83.04 m³·mol⁻¹ChemAxon
Polarizability29.67 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available