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Showing NP-Card for N-Methylcalystegine C1 (NP0338090)

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Record Information
Version2.0
Created at2024-09-11 13:47:33 UTC
Updated at2024-09-11 13:47:34 UTC
NP-MRD IDNP0338090
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Methylcalystegine C1
Description Based on a literature review very few articles have been published on N-Methylcalystegine C1.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338090 (N-Methylcalystegine C1)


  Mrv2104 05262316192D          

 14 15  0  0  0  0            999 V2000
    0.2882    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -0.0338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581   -2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -0.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -1.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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  2  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  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
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3D MOL for NP0338090 (N-Methylcalystegine C1)

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3D SDF for NP0338090 (N-Methylcalystegine C1)

  Mrv2104 05262316192D          

 14 15  0  0  0  0            999 V2000
    0.2882    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -0.0338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581   -2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -0.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -1.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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  2  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  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2C(O)CC1(O)C(O)C(O)C2O

> <INCHI_IDENTIFIER>
InChI=1/C8H15NO5/c1-9-4-3(10)2-8(9,14)7(13)6(12)5(4)11/h3-7,10-14H,2H2,1H3

> <INCHI_KEY>
XTMAEPUCHRMBTC-UHFFFAOYNA-N

> <FORMULA>
C8H15NO5

> <MOLECULAR_WEIGHT>
205.21

> <EXACT_MASS>
205.095022587

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.054619695136893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol

> <JCHEM_LOGP>
-2.4740669696666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.960088241482731

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.951991638312514

> <JCHEM_PKA_STRONGEST_BASIC>
6.747047039245106

> <JCHEM_POLAR_SURFACE_AREA>
104.39000000000001

> <JCHEM_REFRACTIVITY>
45.15959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338090 (N-Methylcalystegine C1)
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PDB for NP0338090 (N-Methylcalystegine C1)
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       0.538   1.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.217  -2.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.342  -2.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.923  -1.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.606  -0.982   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.857  -2.464   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.921  -1.687   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.160  -1.687   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.056  -0.063   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       1.788  -3.847   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.046  -0.323   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.074  -3.412   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.009   0.102   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.421  -1.304   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    8                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   13                                                  
CONECT    8    2    7    9   14                                             
CONECT    9    1    4    8                                                  
CONECT   10    3                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0338090 (N-Methylcalystegine C1)
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SMILES for NP0338090 (N-Methylcalystegine C1)
CN1C2C(O)CC1(O)C(O)C(O)C2O
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INCHI for NP0338090 (N-Methylcalystegine C1)
InChI=1/C8H15NO5/c1-9-4-3(10)2-8(9,14)7(13)6(12)5(4)11/h3-7,10-14H,2H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H15NO5
Average Mass205.2100 Da
Monoisotopic Mass205.09502 Da
IUPAC Name8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
Traditional Name8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
CAS Registry NumberNot Available
SMILES
CN1C2C(O)CC1(O)C(O)C(O)C2O
InChI Identifier
InChI=1/C8H15NO5/c1-9-4-3(10)2-8(9,14)7(13)6(12)5(4)11/h3-7,10-14H,2H2,1H3
InChI KeyXTMAEPUCHRMBTC-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-2.5ChemAxon
pKa (Strongest Acidic)11.95ChemAxon
pKa (Strongest Basic)6.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area104.39 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.16 m³·mol⁻¹ChemAxon
Polarizability19.05 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