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Showing NP-Card for 2'-Hydroxynicotine (NP0086756)

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Record Information
Version2.0
Created at2022-05-11 16:30:07 UTC
Updated at2022-05-11 16:30:07 UTC
NP-MRD IDNP0086756
Secondary Accession NumbersNone
Natural Product Identification
Common Name2'-Hydroxynicotine
DescriptionNot Available
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086756 (2'-Hydroxynicotine)


  Mrv1652305221920532D          

 13 14  0  0  0  0            999 V2000
    1.3778    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    1.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for NP0086756 (2'-Hydroxynicotine)

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.7352   -1.6718   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -0.5710   -1.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -0.2354   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    0.3590    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    1.3747    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    0.6549   -0.7904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4040    1.4143   -1.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    0.2553   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    0.7204    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    0.2564    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -0.6510    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -1.1077   -0.9852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.6671   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.3358    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -2.4661   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -2.1235    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -1.1252   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    0.5773   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    0.8433    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -0.3730    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    2.2423   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.7273    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    1.9153   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.4502    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    0.6455    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -1.0283    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.0804   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  6  2  1  0
  9  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
 13 27  1  0
 11 26  1  0
 10 25  1  0
  9 24  1  0
M  END
Download

3D SDF for NP0086756 (2'-Hydroxynicotine)


  Mrv1652305221920532D          

 13 14  0  0  0  0            999 V2000
    1.3778    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    1.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086756

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCCC1(O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O/c1-12-7-3-5-10(12,13)9-4-2-6-11-8-9/h2,4,6,8,13H,3,5,7H2,1H3

> <INCHI_KEY>
BOQRPPFUUSHFGW-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O

> <MOLECULAR_WEIGHT>
178.231

> <EXACT_MASS>
178.11061308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.134048918673262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-2-(pyridin-3-yl)pyrrolidin-2-ol

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.7441491849999999

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.32230496779479

> <JCHEM_PKA_STRONGEST_BASIC>
7.107963304506736

> <JCHEM_POLAR_SURFACE_AREA>
36.36

> <JCHEM_REFRACTIVITY>
51.23270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-hydroxynicotine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0086756 (2'-Hydroxynicotine)

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PDB for NP0086756 (2'-Hydroxynicotine)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       2.572   0.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.867   4.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.052  -1.557   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.837   3.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.528  -0.093   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.374   4.246   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.512  -1.557   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.819   1.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.313   1.957   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.282   0.812   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.850   2.781   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.037  -0.093   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.252   1.957   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    4    6                                                       
CONECT    3    5    7                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    9   11                                                       
CONECT    9    4    8   10                                                  
CONECT   10    5    9   12   13                                             
CONECT   11    6    8                                                       
CONECT   12    1    7   10                                                  
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0086756 (2'-Hydroxynicotine)
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SMILES for NP0086756 (2'-Hydroxynicotine)
CN1CCCC1(O)C1=CN=CC=C1
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INCHI for NP0086756 (2'-Hydroxynicotine)
InChI=1S/C10H14N2O/c1-12-7-3-5-10(12,13)9-4-2-6-11-8-9/h2,4,6,8,13H,3,5,7H2,1H3
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View in JSmol
Synonyms
ValueSource
2-HydroxynicotineHMDB
Chemical FormulaC10H14N2O
Average Mass178.2310 Da
Monoisotopic Mass178.11061 Da
IUPAC Name1-methyl-2-(pyridin-3-yl)pyrrolidin-2-ol
Traditional Name2'-hydroxynicotine
CAS Registry NumberNot Available
SMILES
CN1CCCC1(O)C1=CN=CC=C1
InChI Identifier
InChI=1S/C10H14N2O/c1-12-7-3-5-10(12,13)9-4-2-6-11-8-9/h2,4,6,8,13H,3,5,7H2,1H3
InChI KeyBOQRPPFUUSHFGW-UHFFFAOYSA-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
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassPyrrolidinylpyridines  
Direct ParentPyrrolidinylpyridines  
Alternative Parents
Substituents
  • Pyrrolidinylpyridine
    • 

  • Alkaloid or derivatives
    • 

  • N-alkylpyrrolidine
    • 

  • Heteroaromatic compound
    • 

  • Pyrrolidine
    • 

  • Azacycle
    • 

  • Alkanolamine
    • 

  • 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
logP-0.01ALOGPS
logP0.74ChemAxon
logS-0.15ALOGPS
pKa (Strongest Acidic)12.32ChemAxon
pKa (Strongest Basic)7.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area36.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.23 m³·mol⁻¹ChemAxon
Polarizability19.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022558  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound432  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available