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Showing NP-Card for 3alpha,7beta-Dihydroxynortropane (NP0074966)

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Record Information
Version2.0
Created at2022-04-28 20:15:23 UTC
Updated at2022-04-28 20:15:24 UTC
NP-MRD IDNP0074966
Secondary Accession NumbersNone
Natural Product Identification
Common Name3alpha,7beta-Dihydroxynortropane
DescriptionAKOS006354290 belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. 3alpha,7beta-Dihydroxynortropane is found in Duboisia leichhardtii and Duboisia leichhardtii F.Muell. Based on a literature review very few articles have been published on AKOS006354290.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0074966 (3alpha,7beta-Dihydroxynortropane)


  Mrv1652304282222152D          

 10 11  0  0  1  0            999 V2000
    0.1593    0.4941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1593   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6087   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.0816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6087    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.0085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0361    0.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.8521    0.0000 O   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
  3  4  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
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  6  0  0  0
  1 10  1  1  0  0  0
M  END
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3D MOL for NP0074966 (3alpha,7beta-Dihydroxynortropane)

     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.3527    0.6902    1.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607    0.5336    0.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5052    1.4394   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    0.7782   -0.7203 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5545   -0.4028   -1.5350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -1.3089   -0.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3694   -0.9032   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -1.2684    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    0.1491    0.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8237    0.0641    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.7727    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    0.8754    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    2.3022    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694    1.7887   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    1.5121   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -0.2194   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -2.3186   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.1989   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -1.5099    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -2.0264    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -1.4368    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    0.7301    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    0.9575   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  1  0
  7  2  1  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
 10 23  1  0
  9 22  1  1
  8 20  1  0
  8 21  1  0
  6 17  1  6
  7 18  1  0
  7 19  1  0
  2 12  1  6
  1 11  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  6
  5 16  1  0
M  END
Download

3D SDF for NP0074966 (3alpha,7beta-Dihydroxynortropane)


  Mrv1652304282222152D          

 10 11  0  0  1  0            999 V2000
    0.1593    0.4941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1593   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6087   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.0816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6087    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.0085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0361    0.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.8521    0.0000 O   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
  3  4  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
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  6  0  0  0
  1 10  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0074966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1C[C@H]2C[C@@H](O)C[C@@H]1N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO2/c9-5-1-4-2-7(10)6(3-5)8-4/h4-10H,1-3H2/t4-,5-,6+,7-/m1/s1

> <INCHI_KEY>
MVUIPZFMWQBRCM-MVIOUDGNSA-N

> <FORMULA>
C7H13NO2

> <MOLECULAR_WEIGHT>
143.186

> <EXACT_MASS>
143.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.82876687782482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,6R)-8-azabicyclo[3.2.1]octane-3,6-diol

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.4971848853333336

> <ALOGPS_LOGS>
0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.259119274538499

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.453406226546512

> <JCHEM_PKA_STRONGEST_BASIC>
10.02038075868782

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
36.617000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,6R)-8-azabicyclo[3.2.1]octane-3,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0074966 (3alpha,7beta-Dihydroxynortropane)

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PDB for NP0074966 (3alpha,7beta-Dihydroxynortropane)
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  C   UNK     0       0.297   0.922   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.297  -0.618   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.501  -1.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.003  -1.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.671   0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.003   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.501   1.883   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.934   0.152   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       5.211   0.152   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.090   1.591   0.000  0.00  0.00           O+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7    3                                                       
CONECT    9    5                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0074966 (3alpha,7beta-Dihydroxynortropane)
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SMILES for NP0074966 (3alpha,7beta-Dihydroxynortropane)
O[C@@H]1C[C@H]2C[C@@H](O)C[C@@H]1N2
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INCHI for NP0074966 (3alpha,7beta-Dihydroxynortropane)
InChI=1S/C7H13NO2/c9-5-1-4-2-7(10)6(3-5)8-4/h4-10H,1-3H2/t4-,5-,6+,7-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H13NO2
Average Mass143.1860 Da
Monoisotopic Mass143.09463 Da
IUPAC Name(1R,3R,5S,6R)-8-azabicyclo[3.2.1]octane-3,6-diol
Traditional Name(1R,3R,5S,6R)-8-azabicyclo[3.2.1]octane-3,6-diol
CAS Registry NumberNot Available
SMILES
O[C@@H]1C[C@H]2C[C@@H](O)C[C@@H]1N2
InChI Identifier
InChI=1S/C7H13NO2/c9-5-1-4-2-7(10)6(3-5)8-4/h4-10H,1-3H2/t4-,5-,6+,7-/m1/s1
InChI KeyMVUIPZFMWQBRCM-MVIOUDGNSA-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
Duboisia leichhardtiiLOTUS Database
Duboisia leichhardtii F.MuellPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassTropane alkaloids  
Sub ClassNot Available
Direct ParentTropane alkaloids  
Alternative Parents
Substituents
  • Tropane alkaloid
    • 

  • Piperidine
    • 

  • Cyclic alcohol
    • 

  • Pyrrolidine
    • 

  • Secondary alcohol
    • 

  • 1,2-aminoalcohol
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP-0.71ALOGPS
logP-1.5ChemAxon
logS0.48ALOGPS
pKa (Strongest Acidic)14.45ChemAxon
pKa (Strongest Basic)10.02ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area52.49 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.62 m³·mol⁻¹ChemAxon
Polarizability14.83 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 ID552704  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound637042  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available