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Showing NP-Card for Clausamide II (NP0069720)

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Record Information
Version2.0
Created at2022-04-28 15:04:34 UTC
Updated at2022-04-28 15:04:34 UTC
NP-MRD IDNP0069720
Secondary Accession NumbersNone
Natural Product Identification
Common NameClausamide II
Description(2S,3R)-N-methyl-3-phenyloxirane-2-carboximidic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Clausamide II is found in Clausena lansium . Based on a literature review very few articles have been published on (2S,3R)-N-methyl-3-phenyloxirane-2-carboximidic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0069720 (Clausamide II)


  Mrv1652304282217042D          

 13 14  0  0  1  0            999 V2000
    1.1270   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    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
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
Download

3D MOL for NP0069720 (Clausamide II)

     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.7793   -2.7627    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -2.2275   -0.0663 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -1.5547    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -1.4261    1.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -0.9938   -0.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8725   -1.3525    0.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -0.0125    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2959    0.9359   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.9175    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    1.8275   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    2.7719   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    2.7903   -1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    1.8773   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -1.9606    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -3.5627    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -3.0835    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -2.3320   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -1.0905   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.3374    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.1966    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770    1.8377   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    3.4905   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    3.5031   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    1.8735   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7  5  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  6
  7 19  1  1
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for NP0069720 (Clausamide II)


  Mrv1652304282217042D          

 13 14  0  0  1  0            999 V2000
    1.1270   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    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
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=O)[C@H]1O[C@@H]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO2/c1-11-10(12)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H,11,12)/t8-,9+/m1/s1

> <INCHI_KEY>
UYCDQXTXRZJINQ-BDAKNGLRSA-N

> <FORMULA>
C10H11NO2

> <MOLECULAR_WEIGHT>
177.203

> <EXACT_MASS>
177.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.535800267311522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-N-methyl-3-phenyloxirane-2-carboxamide

> <JCHEM_LOGP>
0.8439377269999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.79252745214467

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.805320569293126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303297954508664

> <JCHEM_POLAR_SURFACE_AREA>
41.63

> <JCHEM_REFRACTIVITY>
47.8751

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-N-methyl-3-phenyloxirane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0069720 (Clausamide II)

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PDB for NP0069720 (Clausamide II)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       2.104  -3.644   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.564  -3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -4.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -5.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104  -6.724   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.437  -5.954   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.437  -4.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.104  -3.644   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    1    4                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0069720 (Clausamide II)
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SMILES for NP0069720 (Clausamide II)
CNC(=O)[C@H]1O[C@@H]1C1=CC=CC=C1
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INCHI for NP0069720 (Clausamide II)
InChI=1S/C10H11NO2/c1-11-10(12)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H,11,12)/t8-,9+/m1/s1
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View in JSmol
Synonyms
ValueSource
(2S,3R)-N-Methyl-3-phenyloxirane-2-carboximidateGenerator
Chemical FormulaC10H11NO2
Average Mass177.2030 Da
Monoisotopic Mass177.07898 Da
IUPAC Name(2S,3R)-N-methyl-3-phenyloxirane-2-carboxamide
Traditional Name(2S,3R)-N-methyl-3-phenyloxirane-2-carboxamide
CAS Registry NumberNot Available
SMILES
CNC(=O)[C@H]1O[C@@H]1C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H11NO2/c1-11-10(12)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H,11,12)/t8-,9+/m1/s1
InChI KeyUYCDQXTXRZJINQ-BDAKNGLRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Clausena lansiumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP0.84ChemAxon
pKa (Strongest Acidic)14.81ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.63 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.88 m³·mol⁻¹ChemAxon
Polarizability18.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID110551878  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14288137  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References