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Showing NP-Card for Valerianine (NP0051085)

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Record Information
Version2.0
Created at2022-04-27 22:31:10 UTC
Updated at2022-04-27 22:31:11 UTC
NP-MRD IDNP0051085
Secondary Accession NumbersNone
Natural Product Identification
Common NameValerianine
DescriptionValerianine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Valerianine is found in Valeriana officinalis . Based on a literature review very few articles have been published on Valerianine.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0051085 (Valerianine)


  Mrv1652304282200312D          

 13 14  0  0  1  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0051085 (Valerianine)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.9484    1.2290   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.9022    0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -0.3541   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -0.8060    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -1.8735    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -2.4311    1.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.8827    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -0.8147    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213   -0.2729   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    0.9448   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    1.4281   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333    0.0823   -0.4436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6025    0.0986    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    2.2922   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    0.9400   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.6434    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.5946   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -1.0218    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -2.3762    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -2.3071    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    1.6617   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.6503   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    1.6953    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    2.1936   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.1875   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.0042    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969    0.5938   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.5712    1.3572 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9  4  1  0
 12  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  6
 13 26  1  0
 13 27  1  0
 13 28  1  0
M  END
Download

3D SDF for NP0051085 (Valerianine)


  Mrv1652304282200312D          

 13 14  0  0  1  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051085

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC1=CN=CC2=C1CC[C@@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1

> <INCHI_KEY>
ZRJLCVQCZVXUFB-QMMMGPOBSA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.247

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.378910527260842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridine

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.9260547626666669

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.769172084212687

> <JCHEM_POLAR_SURFACE_AREA>
22.12

> <JCHEM_REFRACTIVITY>
52.898

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valerianine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0051085 (Valerianine)

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PDB for NP0051085 (Valerianine)
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       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0051085 (Valerianine)
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SMILES for NP0051085 (Valerianine)
COCC1=CN=CC2=C1CC[C@@H]2C
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INCHI for NP0051085 (Valerianine)
InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H15NO
Average Mass177.2470 Da
Monoisotopic Mass177.11536 Da
IUPAC Name(7S)-4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridine
Traditional Namevalerianine
CAS Registry NumberNot Available
SMILES
COCC1=CN=CC2=C1CC[C@@H]2C
InChI Identifier
InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1
InChI KeyZRJLCVQCZVXUFB-QMMMGPOBSA-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
Valeriana officinalisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassNot Available
Direct ParentPyridines and derivatives  
Alternative Parents
Substituents
  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP1.96ALOGPS
logP1.93ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)5.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.9 m³·mol⁻¹ChemAxon
Polarizability20.38 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 IDNot Available
KNApSAcK IDC00001986  
Chemspider ID390976  
KEGG Compound IDC09991  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound442555  
PDB IDNot Available
ChEBI ID9922  
Good Scents IDNot Available
References
General ReferencesNot Available