Np mrd loader

Showing NP-Card for 2-[(2s)-2-hydroxypropyl]-5-methoxyphenol (NP0148449)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-02 04:11:58 UTC
Updated at2022-09-02 04:11:58 UTC
NP-MRD IDNP0148449
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(2s)-2-hydroxypropyl]-5-methoxyphenol
Description2-[(2S)-2-hydroxypropyl]-5-methoxyphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2-[(2s)-2-hydroxypropyl]-5-methoxyphenol is found in Illicium verum. Based on a literature review very few articles have been published on 2-[(2S)-2-hydroxypropyl]-5-methoxyphenol.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0148449 (2-[(2s)-2-hydroxypropyl]-5-methoxyphenol)


  Mrv1652309022206112D          

 13 13  0  0  1  0            999 V2000
    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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  2  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   -1.2375    0.0000 O   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   -0.4125    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 13  1  0  0  0  0
M  END
Download

3D MOL for NP0148449 (2-[(2s)-2-hydroxypropyl]-5-methoxyphenol)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.6658   -0.5015   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    0.3687   -0.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.2443   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.0804   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    0.9884   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    0.0364    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -0.1504    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.8084   -0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0742    0.4773    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    0.5685   -1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -0.8136    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -1.7822    1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.7084    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -1.5452   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -0.3000    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805   -0.4158   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    1.8633   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    1.6492   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -0.1235    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -1.1841    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    1.8605   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    1.0347   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    0.7506    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -0.6032   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -0.2899   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124   -1.9264    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.3865    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  6
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

3D SDF for NP0148449 (2-[(2s)-2-hydroxypropyl]-5-methoxyphenol)


  Mrv1652309022206112D          

 13 13  0  0  1  0            999 V2000
    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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  2  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   -1.2375    0.0000 O   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   -0.4125    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C[C@H](C)O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-7(11)5-8-3-4-9(13-2)6-10(8)12/h3-4,6-7,11-12H,5H2,1-2H3/t7-/m0/s1

> <INCHI_KEY>
JHAZVELQNMEUTR-ZETCQYMHSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.219

> <EXACT_MASS>
182.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.56968915951432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-2-hydroxypropyl]-5-methoxyphenol

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.4498956909999998

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.617977334214718

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.58798128583321

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5719169101869834

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
50.4918

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-2-hydroxypropyl]-5-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0148449 (2-[(2s)-2-hydroxypropyl]-5-methoxyphenol)

Download
PDB for NP0148449 (2-[(2s)-2-hydroxypropyl]-5-methoxyphenol)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  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   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    3                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Download
3D PDB for NP0148449 (2-[(2s)-2-hydroxypropyl]-5-methoxyphenol)
Download
SMILES for NP0148449 (2-[(2s)-2-hydroxypropyl]-5-methoxyphenol)
COC1=CC=C(C[C@H](C)O)C(O)=C1
Download
INCHI for NP0148449 (2-[(2s)-2-hydroxypropyl]-5-methoxyphenol)
InChI=1S/C10H14O3/c1-7(11)5-8-3-4-9(13-2)6-10(8)12/h3-4,6-7,11-12H,5H2,1-2H3/t7-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H14O3
Average Mass182.2190 Da
Monoisotopic Mass182.09429 Da
IUPAC Name2-[(2S)-2-hydroxypropyl]-5-methoxyphenol
Traditional Name2-[(2S)-2-hydroxypropyl]-5-methoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C[C@H](C)O)C(O)=C1
InChI Identifier
InChI=1S/C10H14O3/c1-7(11)5-8-3-4-9(13-2)6-10(8)12/h3-4,6-7,11-12H,5H2,1-2H3/t7-/m0/s1
InChI KeyJHAZVELQNMEUTR-ZETCQYMHSA-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 methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassMethoxyphenols  
Direct ParentMethoxyphenols  
Alternative Parents
Substituents
  • Methoxyphenol
    • 

  • Phenylpropane
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Alcohol
    • 

  • 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
logP1.12ALOGPS
logP1.45ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.59ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.49 m³·mol⁻¹ChemAxon
Polarizability19.57 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 ID65766217  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92475782  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]