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Showing NP-Card for N-Methylcalystegine B2 (NP0336167)

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Record Information
Version2.0
Created at2024-09-11 05:02:48 UTC
Updated at2024-09-11 05:02:48 UTC
NP-MRD IDNP0336167
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Methylcalystegine B2
Description N-Methylcalystegine B2 was first documented in 1997 (PMID: 9346281). Based on a literature review very few articles have been published on N-Methylcalystegine B2.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336167 (N-Methylcalystegine B2)


  Mrv2104 05262307352D          

 13 14  0  0  0  0            999 V2000
    0.2940    0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.0334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -0.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -1.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
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3D MOL for NP0336167 (N-Methylcalystegine B2)

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3D SDF for NP0336167 (N-Methylcalystegine B2)

  Mrv2104 05262307352D          

 13 14  0  0  0  0            999 V2000
    0.2940    0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.0334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -0.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -1.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2CCC1(O)C(O)C(O)C2O

> <INCHI_IDENTIFIER>
InChI=1/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3

> <INCHI_KEY>
GZDWTPRPLBRISA-UHFFFAOYNA-N

> <FORMULA>
C8H15NO4

> <MOLECULAR_WEIGHT>
189.211

> <EXACT_MASS>
189.100107967

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.190816209769615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

> <JCHEM_LOGP>
-1.7654142046666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.016991586999778

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.014422535950176

> <JCHEM_PKA_STRONGEST_BASIC>
7.310132515112607

> <JCHEM_POLAR_SURFACE_AREA>
84.16000000000001

> <JCHEM_REFRACTIVITY>
44.3657

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336167 (N-Methylcalystegine B2)
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PDB for NP0336167 (N-Methylcalystegine B2)
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       0.549   1.409   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.326  -2.268   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.214  -2.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.900  -0.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.564  -0.971   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.812  -2.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.887  -1.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.146  -1.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.044  -0.062   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       4.972  -0.312   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.737  -3.666   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.985   0.040   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.427  -1.318   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    2    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   12                                                  
CONECT    8    3    7    9   13                                             
CONECT    9    1    4    8                                                  
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0336167 (N-Methylcalystegine B2)
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SMILES for NP0336167 (N-Methylcalystegine B2)
CN1C2CCC1(O)C(O)C(O)C2O
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INCHI for NP0336167 (N-Methylcalystegine B2)
InChI=1/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3
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SynonymsNot Available
Chemical FormulaC8H15NO4
Average Mass189.2110 Da
Monoisotopic Mass189.10011 Da
IUPAC Name8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Traditional Name8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
CAS Registry NumberNot Available
SMILES
CN1C2CCC1(O)C(O)C(O)C2O
InChI Identifier
InChI=1/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3
InChI KeyGZDWTPRPLBRISA-UHFFFAOYNA-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-1.8ChemAxon
pKa (Strongest Acidic)12.01ChemAxon
pKa (Strongest Basic)7.31ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area84.16 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.37 m³·mol⁻¹ChemAxon
Polarizability18.19 ųChemAxon
Number of Rings2ChemAxon
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 References
  1. Asano N, Kato A, Miyauchi M, Kizu H, Tomimori T, Matsui K, Nash RJ, Molyneux RJ: Specific alpha-galactosidase inhibitors, N-methylcalystegines--structure/activity relationships of calystegines from Lycium chinense. Eur J Biochem. 1997 Sep 1;248(2):296-303. doi: 10.1111/j.1432-1033.1997.00296.x. [PubMed:9346281  ]