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Showing NP-Card for Mysumamine A (NP0333249)

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Record Information
Version2.0
Created at2024-05-14 21:14:35 UTC
Updated at2024-09-03 04:21:43 UTC
NP-MRD IDNP0333249
Natural Product DOIhttps://doi.org/10.57994/2586
Secondary Accession NumbersNone
Natural Product Identification
Common NameMysumamine A
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333249 (Mysumamine A)


  Mrv2104 01262323502D          

 21 23  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 H   0  0  0  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 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  6  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
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3D MOL for NP0333249 (Mysumamine A)

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3D SDF for NP0333249 (Mysumamine A)

  Mrv2104 01262323502D          

 21 23  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 H   0  0  0  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 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  6  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
> <DATABASE_ID>
NP0333249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CN2CCCCC2=O)CCC[C@@]2([H])CCC[N+]([O-])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O2/c18-14-8-1-2-9-16(14)11-13-6-3-5-12-7-4-10-17(19)15(12)13/h12-13H,1-11H2/t12-,13-/m0/s1

> <INCHI_KEY>
NFIQNDZZCOBJOY-STQMWFEESA-N

> <FORMULA>
C15H24N2O2

> <MOLECULAR_WEIGHT>
264.369

> <EXACT_MASS>
264.183778021

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.55890234673408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,8S)-8-[(2-oxopiperidin-1-yl)methyl]-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium-1-olate

> <JCHEM_LOGP>
-0.001165183251444367

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6092413504516812

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1243209044637654

> <JCHEM_POLAR_SURFACE_AREA>
46.379999999999995

> <JCHEM_REFRACTIVITY>
75.94569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,8S)-8-[(2-oxopiperidin-1-yl)methyl]-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333249 (Mysumamine A)
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PDB for NP0333249 (Mysumamine A)
HEADER    PROTEIN                                 26-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-23         0                                  
HETATM    1  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.334   2.310   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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+1
HETATM   18  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O-1
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16   21                                             
CONECT    3    2    4   17                                                  
CONECT    4    3    5   13   14                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13    4                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    2                                                       
CONECT   17    3   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    2                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

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3D PDB for NP0333249 (Mysumamine A)
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SMILES for NP0333249 (Mysumamine A)
[H][C@@]1(CN2CCCCC2=O)CCC[C@@]2([H])CCC[N+]([O-])=C12
Download
INCHI for NP0333249 (Mysumamine A)
InChI=1S/C15H24N2O2/c18-14-8-1-2-9-16(14)11-13-6-3-5-12-7-4-10-17(19)15(12)13/h12-13H,1-11H2/t12-,13-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24N2O2
Average Mass264.3690 Da
Monoisotopic Mass264.18378 Da
IUPAC Name(4aS,8S)-8-[(2-oxopiperidin-1-yl)methyl]-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium-1-olate
Traditional Name(4aS,8S)-8-[(2-oxopiperidin-1-yl)methyl]-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium-1-olate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CN2CCCCC2=O)CCC[C@@]2([H])CCC[N+]([O-])=C12
InChI Identifier
InChI=1S/C15H24N2O2/c18-14-8-1-2-9-16(14)11-13-6-3-5-12-7-4-10-17(19)15(12)13/h12-13H,1-11H2/t12-,13-/m0/s1
InChI KeyNFIQNDZZCOBJOY-STQMWFEESA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500.11, CDCl3, simulated)Not AvailableNot AvailableNot Available2024-05-14View Spectrum
Species
Species of Origin
Species NameSourceReference
effusum
      Not 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-0.0012ChemAxon
pKa (Strongest Acidic)0.61ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.95 m³·mol⁻¹ChemAxon
Polarizability29.56 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available