Np mrd loader

Showing NP-Card for p-Cymene-2,3-diol (NP0071588)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 16:56:43 UTC
Updated at2022-04-28 16:56:43 UTC
NP-MRD IDNP0071588
Secondary Accession NumbersNone
Natural Product Identification
Common Namep-Cymene-2,3-diol
DescriptionCymopyrocatechol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. p-Cymene-2,3-diol is found in Agathosma betulina, Baccharis dracunculifolia and Thymus vulgaris. Cymopyrocatechol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0071588 (p-Cymene-2,3-diol)


  Mrv1652310031710432D          

 12 12  0  0  0  0            999 V2000
    1.1692   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    1.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    0.0808    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0071588 (p-Cymene-2,3-diol)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.5538    0.6034   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    0.2847   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    0.8737   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.5923   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.3133   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -0.4573    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -0.4957   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    0.9496    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -0.9066    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -1.8180    1.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -0.6136    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -1.2314    1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    1.5649   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -0.2275   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    0.8086    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.6150   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    1.0961   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -1.1792    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    0.5282   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -1.1106   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -1.0853   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    0.7270    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135    1.6627   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    1.2182    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825   -2.1121    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -0.9739    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 11  1  0
 11 12  1  0
 11  9  2  0
  9 10  1  0
  9  5  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  6 18  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  4 17  1  0
  3 16  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
 12 26  1  0
 10 25  1  0
M  END
Download

3D SDF for NP0071588 (p-Cymene-2,3-diol)


  Mrv1652310031710432D          

 12 12  0  0  0  0            999 V2000
    1.1692   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    1.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    0.0808    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC=C(C)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3

> <INCHI_KEY>
LYUBXLHGANLIMX-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.678918726713864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-6-(propan-2-yl)benzene-1,2-diol

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
3.1245457126666665

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.274388482127442

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.886502174920727

> <JCHEM_PKA_STRONGEST_BASIC>
-6.037620061626645

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.2518

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-6-methylbenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0071588 (p-Cymene-2,3-diol)

Download
PDB for NP0071588 (p-Cymene-2,3-diol)
HEADER    PROTEIN                                 03-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-OCT-17         0                                  
HETATM    1  C   UNK     0       2.182  -1.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.849  -1.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.485  -1.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.849   0.350   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.485   1.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.485   2.660   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.849   3.430   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.849   4.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.182   2.660   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.516   3.430   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.182   1.120   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.379   0.151   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0071588 (p-Cymene-2,3-diol)
Download
SMILES for NP0071588 (p-Cymene-2,3-diol)
CC(C)C1=CC=C(C)C(O)=C1O
Download
INCHI for NP0071588 (p-Cymene-2,3-diol)
InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H14O2
Average Mass166.2200 Da
Monoisotopic Mass166.09938 Da
IUPAC Name3-methyl-6-(propan-2-yl)benzene-1,2-diol
Traditional Name3-isopropyl-6-methylbenzene-1,2-diol
CAS Registry NumberNot Available
SMILES
CC(C)C1=CC=C(C)C(O)=C1O
InChI Identifier
InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3
InChI KeyLYUBXLHGANLIMX-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
Agathosma betulinaLOTUS Database
Baccharis dracunculifoliaPlant
Thymus vulgarisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAromatic monoterpenoids  
Alternative Parents
Substituents
  • P-cymene
    • 

  • Aromatic monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Cumene
    • 

  • Phenylpropane
    • 

  • Catechol
    • 

  • M-cresol
    • 

  • O-cresol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Toluene
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.19ALOGPS
logP3.12ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.89ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.25 m³·mol⁻¹ChemAxon
Polarizability18.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 Compound95873  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available