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Showing NP-Card for 2-Pinen-10-ol (NP0044503)

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Record Information
Version2.0
Created at2022-02-14 20:57:53 UTC
Updated at2022-03-10 22:17:05 UTC
NP-MRD IDNP0044503
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Pinen-10-ol
Description2-Pinen-10-ol, also known as pin-2-ene-10-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. Thus, 2-pinen-10-ol is considered to be an isoprenoid lipid molecule. 2-Pinen-10-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Pinen-10-ol is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044503 (2-Pinen-10-ol)

Myrtenol
  Mrv1652309042000382D          

 11 12  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  5  2  0  0  0  0
  3 10  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
Download

3D MOL for NP0044503 (2-Pinen-10-ol)

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.4339   -0.4675   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -0.3825    0.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1250   -1.2037    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    0.9874    0.6783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2323    1.9461   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    1.2856   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    0.0294   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -0.6969   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613    0.1212   -1.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -0.6615    0.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0642    0.2981    1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -0.5150   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.3919   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -1.4391   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -1.6362    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -2.0818    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   -0.6114    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    1.4177    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    2.2018   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    2.8392    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    1.8447   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -0.9207    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.6488   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -0.1042   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -1.6774    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    0.8965    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -0.2129    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4 11  1  0
 11 10  1  0
 10  7  1  0
  7  8  1  0
  8  9  1  0
  7  6  2  0
  6  5  1  0
 10  2  1  0
  5  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  1
 11 26  1  0
 11 27  1  0
 10 25  1  1
  8 22  1  0
  8 23  1  0
  9 24  1  0
  6 21  1  0
  5 19  1  0
  5 20  1  0
M  END
Download

3D SDF for NP0044503 (2-Pinen-10-ol)

Myrtenol
  Mrv1652309042000382D          

 11 12  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  5  2  0  0  0  0
  3 10  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CC1C(CO)=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3

> <INCHI_KEY>
RXBQNMWIQKOSCS-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.105512290626066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.520890289666667

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.097551942460488

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8813307803677821

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.497

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myrtenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0044503 (2-Pinen-10-ol)

Download
PDB for NP0044503 (2-Pinen-10-ol)
HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Myrtenol                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    4   10                                                  
CONECT    3    4    5   10                                                  
CONECT    4    3    2    8    9                                             
CONECT    5    3    7    6                                                  
CONECT    6    1    5                                                       
CONECT    7    5   11                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    3    2                                                       
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

Download
3D PDB for NP0044503 (2-Pinen-10-ol)
Download
SMILES for NP0044503 (2-Pinen-10-ol)
CC1(C)C2CC1C(CO)=CC2
Download
INCHI for NP0044503 (2-Pinen-10-ol)
InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3
Download
View in JSmol
Synonyms
ValueSource
Pin-2-ene-10-olMeSH
6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanolMeSH
6,6-Dimethyl-2-oxymethylbicyclo(1.1.3)hept-2-eneMeSH
2-Pinen-10-olKEGG
MyrtenolMeSH
Chemical FormulaC10H16O
Average Mass152.2370 Da
Monoisotopic Mass152.12012 Da
IUPAC Name{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol
Traditional Namemyrtenol
CAS Registry Number111957-74-5
SMILES
CC1(C)C2CC1C(CO)=CC2
InChI Identifier
InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3
InChI KeyRXBQNMWIQKOSCS-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
Achillea abrotanoidesLOTUS Database
Achillea grandifoliaLOTUS Database
Achillea ptarmicaLOTUS Database
Achyrospermum africanumLOTUS Database
Aegle marmelosLOTUS Database
Aframomum meleguetaLOTUS Database
Agathosma betulinaLOTUS Database
Aloysia triphyllaLOTUS Database
Alpinia chinensisLOTUS Database
Alpinia latilabrisLOTUS Database
Alpinia zerumbetLOTUS Database
Amomum krervanhLOTUS Database
Artemisia albaLOTUS Database
Artemisia annuaLOTUS Database
Artemisia herba-albaLOTUS Database
Artemisia salsoloidesLOTUS Database
Artemisia sericeaLOTUS Database
Artemisia thusculaLOTUS Database
Atalantia buxifoliaLOTUS Database
Baccharis dracunculifoliaLOTUS Database
Cannabis sativaCannabisDB
      Not Available
Cedronella canariensisLOTUS Database
Chamaecyparis formosensisLOTUS Database
Chamaecyparis obtusaLOTUS Database
Cichorium endiviaLOTUS Database
Citrus aurantiifoliaLOTUS Database
Cladophora vagabundaLOTUS Database
Clinopodium carolinianumLOTUS Database
Clinopodium serpyllifoliumLOTUS Database
Commiphora gurrehLOTUS Database
Cotinus coggygriaLOTUS Database
Cryptoporus volvatusLOTUS Database
Cyperus articulatusLOTUS Database
Cyperus rotundusLOTUS Database
Eucalyptus brassianaLOTUS Database
Eucalyptus cunninghamiiLOTUS Database
Eucalyptus leucoxylonLOTUS Database
Eucalyptus nitensLOTUS Database
Eucalyptus punctataLOTUS Database
Eucalyptus tereticornisLOTUS Database
Geum heterocarpumLOTUS Database
Gossypium hirsutumLOTUS Database
Hamamelis virginianaLOTUS Database
Hedychium spicatumLOTUS Database
Heterotheca subaxillarisLOTUS Database
Hyssopus officinalis L.LOTUS Database
Ips cembraeLOTUS Database
Juniperus communisLOTUS Database
Juniperus durangensisLOTUS Database
Kunzea salinaLOTUS Database
Larix occidentalisLOTUS Database
Lavandula latifoliaLOTUS Database
Lavandula stoechasLOTUS Database
Mentha longifoliaLOTUS Database
Micromeria cristataLOTUS Database
Micromeria maderensisLOTUS Database
Montanoa tomentosaLOTUS Database
Myrtus communisLOTUS Database
Nepeta racemosaLOTUS Database
Ocimum americanumLOTUS Database
Picea abiesLOTUS Database
Pinus halepensisLOTUS Database
Pistacia atlanticaLOTUS Database
Pityophthorus pityographusLOTUS Database
Polygala senegaLOTUS Database
Rhodiola roseaLOTUS Database
Salvia absconditifloraLOTUS Database
Salvia caespitosaLOTUS Database
Salvia dorisianaLOTUS Database
Salvia fruticosaLOTUS Database
Salvia rosmarinusLOTUS Database
Salvia tomentosaLOTUS Database
Santolina chamaecyparissusLOTUS Database
Stevia rebaudianaLOTUS Database
Taxus canadensisLOTUS Database
Teucrium cypriumLOTUS Database
Teucrium poliumLOTUS Database
Thymus longicaulisLOTUS Database
Trachyspermum anethifoliumLOTUS Database
Valeriana officinalisLOTUS Database
Xylopia aethiopicaLOTUS Database
Xylopia aromaticaLOTUS Database
Zieria aspalathoidesLOTUS Database
Zingiber miogaLOTUS 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
  • Pinane monoterpenoid
    • 

  • Bicyclic monoterpenoid
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP2.71ALOGPS
logP1.52ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.1ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.5 m³·mol⁻¹ChemAxon
Polarizability18.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035100  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013759  
KNApSAcK IDC00037531  
Chemspider ID10137  
KEGG Compound IDC11938  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMyrtenol  
METLIN IDNot Available
PubChem Compound10582  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References