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Showing NP-Card for Norborneol (NP0084275)

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Record Information
Version2.0
Created at2022-04-29 05:03:38 UTC
Updated at2022-04-29 05:03:38 UTC
NP-MRD IDNP0084275
Secondary Accession NumbersNone
Natural Product Identification
Common NameNorborneol
DescriptionBicyclo[2.2.1]Heptan-2-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. Norborneol is found in Lavandula angustifolia . Norborneol was first documented in 2009 (PMID: 19420993). Based on a literature review very few articles have been published on Bicyclo[2.2.1]Heptan-2-ol (PMID: 30292623).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084275 (Norborneol)


  Mrv1652304292207032D          

  8  9  0  0  0  0            999 V2000
   -0.5510    0.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.1293    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
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
Download

3D MOL for NP0084275 (Norborneol)

     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.8389   -1.1363   -1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -0.3463   -0.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7864    0.9838   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    1.1885    0.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5551    0.4028   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -1.0259   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -0.9451    0.6047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2426    0.2933    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -1.1775   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -0.0810    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    1.7909   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    0.7929   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    2.1997    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    0.6936   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    0.5733   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -1.5676    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.4984   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -1.8125    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    0.0433    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    0.6286    2.0646 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  0
  7  8  1  0
  7  2  1  0
  8  4  1  0
  1  9  1  0
  2 10  1  1
  3 11  1  0
  3 12  1  0
  4 13  1  1
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  1
  8 19  1  0
  8 20  1  0
M  END
Download

3D SDF for NP0084275 (Norborneol)


  Mrv1652304292207032D          

  8  9  0  0  0  0            999 V2000
   -0.5510    0.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.1293    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
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084275

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2CCC1C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2

> <INCHI_KEY>
ZQTYQMYDIHMKQB-UHFFFAOYSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.172

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.911120448057929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.024390818

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.503484549775898

> <JCHEM_PKA_STRONGEST_BASIC>
-1.266375857928022

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.8925

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-norbornanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0084275 (Norborneol)

Download
PDB for NP0084275 (Norborneol)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -1.028   1.781   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.305   1.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.305  -0.529   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.639  -1.299   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.973  -0.529   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.973   1.011   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.639   1.781   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.254   0.241   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    4                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   18    0
END

Download
3D PDB for NP0084275 (Norborneol)
Download
SMILES for NP0084275 (Norborneol)
OC1CC2CCC1C2
Download
INCHI for NP0084275 (Norborneol)
InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H12O
Average Mass112.1720 Da
Monoisotopic Mass112.08882 Da
IUPAC Namebicyclo[2.2.1]heptan-2-ol
Traditional Name2-norbornanol
CAS Registry NumberNot Available
SMILES
OC1CC2CCC1C2
InChI Identifier
InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2
InChI KeyZQTYQMYDIHMKQB-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
Lavandula angustifoliaPlant
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
    • 

  • Cyclic alcohol
    • 

  • Secondary 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
logP1.42ALOGPS
logP1.02ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)18.5ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.89 m³·mol⁻¹ChemAxon
Polarizability12.91 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 IDC00053575  
Chemspider ID71360  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79028  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Api AM, Belsito D, Botelho D, Bruze M, Burton GA Jr, Buschmann J, Dagli ML, Date M, Dekant W, Deodhar C, Francis M, Fryer AD, Jones L, Joshi K, La Cava S, Lapczynski A, Liebler DC, O'Brien D, Patel A, Penning TM, Ritacco G, Romine J, Sadekar N, Salvito D, Schultz TW, Sipes IG, Sullivan G, Thakkar Y, Tokura Y, Tsang S: RIFM fragrance ingredient safety assessment, endo-1,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-ol, CAS Registry Number 28462-85-3. Food Chem Toxicol. 2018 Dec;122 Suppl 1:S461-S467. doi: 10.1016/j.fct.2018.10.008. Epub 2018 Oct 5. [PubMed:30292623  ] 
  2. Lee JH, Hong SK: Comparative analysis of chemical compositions and antimicrobial activities of essential oils from Abies holophylla and Abies koreana activities of essential oils from Abies holophylla and Abies koreana. J Microbiol Biotechnol. 2009 Apr;19(4):372-7. doi: 10.4014/jmb.0811.630. [PubMed:19420993  ]