Np mrd loader

Showing NP-Card for camphenehydrate (NP0044983)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-10 18:52:14 UTC
Updated at2022-03-10 22:18:46 UTC
NP-MRD IDNP0044983
Secondary Accession NumbersNone
Natural Product Identification
Common Namecamphenehydrate
DescriptionCamphene-hydrate, also known as 3-Methylcamphenilol, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Monoterpenoids are terpenes that contain 10 carbon atoms and are comprised of two isoprene units. The biosynthesis of monoterpenes is known to occur mainly through the methyl-erythritol-phosphate (MEP) pathway in plastids (PMID: 7640522 ). Geranyl diphosphate (GPP) is a key intermediate in the biosynthesis of cyclic monoterpenes. GPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. Camphene-hydrate is a neutral, hydrophobic molecule that is practically insoluble in water. It is a colorless solid with a musty camphoreous odor. Camphene-hydrate can be found in ginger and is one of many monoterpenes that are found in cannabis plants (PMID: 6991645 ). There are more than 140 known terpenes in cannabis and the combination of these terepenoids produces the skunky, fruity odor characteristic of C. Savita.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044983 (camphenehydrate)


  Mrv1652303192001293D          

 11 12  0  0  0  0            999 V2000
   -1.7256   -0.2729   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -0.8953    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    2.1006   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -1.6449    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -0.2989    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -0.1537   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -1.2175   -0.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3924    0.7153    0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7036   -0.3460   -0.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1063    0.9867    0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3789    1.3584    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0044983 (camphenehydrate)

     RDKit          3D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.0736   -0.5891    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.4526    0.2991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8081   -0.8191   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -1.3024   -0.0738 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7769   -0.8782    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.4717    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.7410   -0.8747 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8916   -0.6776   -1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    0.9343   -0.0692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2341    1.7333   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    1.6771    1.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -1.5971    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    0.1385    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -0.5348    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -1.9180   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.2457   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -0.5322   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -2.3612   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -0.8431    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -1.6062    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    1.2526    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    0.3986   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.4796   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -0.7440   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -1.1037   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.6705   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    1.4543   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    2.8271   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    1.4261    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  1
  9  2  1  0
  8  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  6
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END
Download

3D SDF for NP0044983 (camphenehydrate)


  Mrv1652303192001293D          

 11 12  0  0  0  0            999 V2000
   -1.7256   -0.2729   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -0.8953    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    2.1006   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -1.6449    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -0.2989    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -0.1537   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -1.2175   -0.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3924    0.7153    0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7036   -0.3460   -0.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1063    0.9867    0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3789    1.3584    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@@H]2CC[C@@H](C2)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-9(2)7-4-5-8(6-7)10(9,3)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1

> <INCHI_KEY>
PXRCIOIWVGAZEP-WEDXCCLWSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.347240172122817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R)-2,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.0479411626666666

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40065289958004324

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.40039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R)-2,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0044983 (camphenehydrate)

Download
PDB for NP0044983 (camphenehydrate)
HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0      -1.726  -0.273  -1.238  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.420  -0.895   1.073  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.498   2.101  -0.692  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.243  -1.645   0.646  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.767  -0.299   1.168  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.410  -0.154  -1.132  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.448  -1.218  -0.572  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.392   0.715   0.139  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.704  -0.346  -0.146  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.106   0.987   0.214  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.379   1.358   1.523  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5    7                                                       
CONECT    5    4    8                                                       
CONECT    6    7    8                                                       
CONECT    7    4    6    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    1    2    7   10                                             
CONECT   10    3    8    9   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

Download
3D PDB for NP0044983 (camphenehydrate)
Download
SMILES for NP0044983 (camphenehydrate)
CC1(C)[C@@H]2CC[C@@H](C2)[C@]1(C)O
Download
INCHI for NP0044983 (camphenehydrate)
InChI=1S/C10H18O/c1-9(2)7-4-5-8(6-7)10(9,3)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O
Average Mass154.2530 Da
Monoisotopic Mass154.13577 Da
IUPAC Name(1S,2S,4R)-2,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
Traditional Name(1S,2S,4R)-2,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CAS Registry NumberNot Available
SMILES
CC1(C)[C@@H]2CC[C@@H](C2)[C@]1(C)O
InChI Identifier
InChI=1S/C10H18O/c1-9(2)7-4-5-8(6-7)10(9,3)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
InChI KeyPXRCIOIWVGAZEP-WEDXCCLWSA-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
Cannabis sativaNULL
      Not Available
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
logP2.87ALOGPS
logP2.05ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-0.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.4 m³·mol⁻¹ChemAxon
Polarizability18.35 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21631093  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References