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Showing NP-Card for (1s)-1-(4-methoxyphenyl)propan-1-ol (NP0196173)

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Record Information
Version2.0
Created at2022-09-04 14:12:13 UTC
Updated at2022-09-04 14:12:13 UTC
NP-MRD IDNP0196173
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s)-1-(4-methoxyphenyl)propan-1-ol
Description73854-04-3 Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. (1s)-1-(4-methoxyphenyl)propan-1-ol is found in Illicium verum. Based on a literature review very few articles have been published on 73854-04-3.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0196173 ((1s)-1-(4-methoxyphenyl)propan-1-ol)


  Mrv1652309042216122D          

 12 12  0  0  1  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000    0.8250    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
Download

3D MOL for NP0196173 ((1s)-1-(4-methoxyphenyl)propan-1-ol)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -4.0144   -0.5789    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -0.3562    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -0.3077   -0.8155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9246   -1.5074   -1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    0.0612   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    1.3570   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    1.7619   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    0.8573   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.2343    0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    0.3014    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -0.4388    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.8490   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.1648    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877   -1.6805    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -0.0683   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -1.1894    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    0.5830    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.4715   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.5596   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    2.1135   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    2.7935   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -0.4228   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -0.2074    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    0.8356    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -1.1877    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -1.8515    0.1174 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  6
  4 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for NP0196173 ((1s)-1-(4-methoxyphenyl)propan-1-ol)


  Mrv1652309042216122D          

 12 12  0  0  1  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000    0.8250    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196173

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7,10-11H,3H2,1-2H3/t10-/m0/s1

> <INCHI_KEY>
RELLLNVFFUWXHI-JTQLQIEISA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.82484394740327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-(4-methoxyphenyl)propan-1-ol

> <JCHEM_LOGP>
1.9873222026666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.499983963498725

> <JCHEM_PKA_STRONGEST_BASIC>
-3.017507014365658

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.27990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-(4-methoxyphenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0196173 ((1s)-1-(4-methoxyphenyl)propan-1-ol)

Download
PDB for NP0196173 ((1s)-1-(4-methoxyphenyl)propan-1-ol)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0196173 ((1s)-1-(4-methoxyphenyl)propan-1-ol)
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SMILES for NP0196173 ((1s)-1-(4-methoxyphenyl)propan-1-ol)
CC[C@H](O)C1=CC=C(OC)C=C1
Download
INCHI for NP0196173 ((1s)-1-(4-methoxyphenyl)propan-1-ol)
InChI=1S/C10H14O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7,10-11H,3H2,1-2H3/t10-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14O2
Average Mass166.2200 Da
Monoisotopic Mass166.09938 Da
IUPAC Name(1S)-1-(4-methoxyphenyl)propan-1-ol
Traditional Name(1S)-1-(4-methoxyphenyl)propan-1-ol
CAS Registry NumberNot Available
SMILES
CC[C@H](O)C1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C10H14O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7,10-11H,3H2,1-2H3/t10-/m0/s1
InChI KeyRELLLNVFFUWXHI-JTQLQIEISA-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
Illicium verumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylpropanes  
Direct ParentPhenylpropanes  
Alternative Parents
Substituents
  • Phenylpropane
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP1.99ChemAxon
pKa (Strongest Acidic)14.5ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.28 m³·mol⁻¹ChemAxon
Polarizability18.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7991062  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9815312  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]