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Showing NP-Card for bicyclo[2.2.1]heptan-1-ol (NP0218541)

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Record Information
Version1.0
Created at2022-09-05 19:14:19 UTC
Updated at2022-09-05 19:14:19 UTC
NP-MRD IDNP0218541
Secondary Accession NumbersNone
Natural Product Identification
Common Namebicyclo[2.2.1]heptan-1-ol
DescriptionBicyclo[2.2.1]Heptan-1-ol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. bicyclo[2.2.1]heptan-1-ol is found in Citrus medica. Based on a literature review very few articles have been published on Bicyclo[2.2.1]Heptan-1-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0218541 (bicyclo[2.2.1]heptan-1-ol)


  Mrv1652309052221142D          

  8  9  0  0  0  0            999 V2000
    1.0813    1.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 C   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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
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3D MOL for NP0218541 (bicyclo[2.2.1]heptan-1-ol)

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3D SDF for NP0218541 (bicyclo[2.2.1]heptan-1-ol)

  Mrv1652309052221142D          

  8  9  0  0  0  0            999 V2000
    1.0813    1.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 C   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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC12CCC(CC1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c8-7-3-1-6(5-7)2-4-7/h6,8H,1-5H2

> <INCHI_KEY>
NIZFPIBTGJOVRT-UHFFFAOYSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.172

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.927284142961058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bicyclo[2.2.1]heptan-1-ol

> <JCHEM_LOGP>
1.01794839

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.094350022663907

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0079313000868062

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.982099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bicyclo[2.2.1]heptan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0218541 (bicyclo[2.2.1]heptan-1-ol)
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PDB for NP0218541 (bicyclo[2.2.1]heptan-1-ol)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0       2.018   3.455   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.018   1.915   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.685   1.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.685  -0.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.018  -1.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.352  -0.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.352   1.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.403   0.375   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7    8                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    2                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   18    0
END

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3D PDB for NP0218541 (bicyclo[2.2.1]heptan-1-ol)
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SMILES for NP0218541 (bicyclo[2.2.1]heptan-1-ol)
OC12CCC(CC1)C2
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INCHI for NP0218541 (bicyclo[2.2.1]heptan-1-ol)
InChI=1S/C7H12O/c8-7-3-1-6(5-7)2-4-7/h6,8H,1-5H2
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SynonymsNot Available
Chemical FormulaC7H12O
Average Mass112.1720 Da
Monoisotopic Mass112.08882 Da
IUPAC Namebicyclo[2.2.1]heptan-1-ol
Traditional Namebicyclo[2.2.1]heptan-1-ol
CAS Registry NumberNot Available
SMILES
OC12CCC(CC1)C2
InChI Identifier
InChI=1S/C7H12O/c8-7-3-1-6(5-7)2-4-7/h6,8H,1-5H2
InChI KeyNIZFPIBTGJOVRT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus medicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentBicyclic monoterpenoids  
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
    • 

  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP1.02ChemAxon
pKa (Strongest Acidic)19.09ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.98 m³·mol⁻¹ChemAxon
Polarizability12.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID457176  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound524266  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]