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Showing NP-Card for Paeonol (NP0051550)

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Record Information
Version2.0
Created at2022-04-27 22:52:25 UTC
Updated at2022-04-27 22:52:25 UTC
NP-MRD IDNP0051550
Secondary Accession NumbersNone
Natural Product Identification
Common NamePaeonol
Description Paeonol is found in Actaea simplex, Arisaema erubescens, Asarum sieboldii, Bathysa meridionalis, Betula platyphylla var. japonica, Carpesium abrotanoides, Clausena dunniana, Vincetoxicum glaucescens, Cynanchum grandidieri, Vincetoxicum hirundinaria, Dioscorea japonica, Tetradium glabrifolium, Exacum affine, Ficus benghalensis, Glycyrrhiza glabra, Morus alba , Mosla chinensis, Paeonia daurica, Paeonia albiflora , Paeonia lactiflora wild , Paeonia moutan , Primula auricula, Primula veris, Primula viscosa, Pueraria montana, Scutellaria baicalensis, Brassica hirta , Cynanchum paniculatum, Xanthorrhoea arborea and Xanthorrhoea reflexa.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0051550 (Paeonol)

 
  Mrv0541 02271201352D          
 
 12 12  0  0  0  0            999 V2000
   14.6375  -10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6375  -10.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542  -11.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0668  -10.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0668  -10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542   -9.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3552   -8.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708   -8.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6407   -8.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7778   -9.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3552  -12.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6407  -12.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
  7  9  2  0  0  0  0
  3  4  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0051550 (Paeonol)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8046   -0.0107    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    0.6253   -0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.5139   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    1.2040   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336    1.0740   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.2921   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    0.1779   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108   -0.6255    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    0.8282   -1.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -0.3972    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -1.1978    1.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -0.2662    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -0.2334   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    0.6430    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -0.9596    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    1.8279   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    1.6096   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -0.2784    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -0.6103    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -1.7153    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -1.6778    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -0.8238    0.9674 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
  7  9  2  0
  6 10  1  0
 10 11  1  0
 10 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for NP0051550 (Paeonol)

 
  Mrv0541 02271201352D          
 
 12 12  0  0  0  0            999 V2000
   14.6375  -10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6375  -10.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542  -11.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0668  -10.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0668  -10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542   -9.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3552   -8.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708   -8.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6407   -8.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7778   -9.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3552  -12.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6407  -12.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
  7  9  2  0  0  0  0
  3  4  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C(C)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3

> <INCHI_KEY>
UILPJVPSNHJFIK-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.921417499040054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-hydroxy-4-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.719656747333333

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.62418476698756

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.05408163240506

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9578494233937986

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.904900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paeonol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0051550 (Paeonol)

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PDB for NP0051550 (Paeonol)
HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      27.323 -18.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.323 -20.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.661 -21.055   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.991 -20.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.991 -18.741   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.661 -17.975   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.663 -16.435   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.999 -15.663   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      27.329 -15.660   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      31.319 -17.976   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.663 -22.595   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      27.329 -23.363   0.000  0.00  0.00           C+0
CONECT    1    6    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5   10    4    6                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5                                                            
CONECT   11    3   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0051550 (Paeonol)
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SMILES for NP0051550 (Paeonol)
COC1=CC=C(C(C)=O)C(O)=C1
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INCHI for NP0051550 (Paeonol)
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
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View in JSmol
Synonyms
ValueSource
2-Hydroxy-4-methoxyacetophenoneMeSH
PeonolMeSH
Chemical FormulaC9H10O3
Average Mass166.1739 Da
Monoisotopic Mass166.06299 Da
IUPAC Name1-(2-hydroxy-4-methoxyphenyl)ethan-1-one
Traditional Namepaeonol
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C(C)=O)C(O)=C1
InChI Identifier
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
InChI KeyUILPJVPSNHJFIK-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
Actaea simplexLOTUS Database
Arisaema erubescensLOTUS Database
Asarum sieboldiiLOTUS Database
Bathysa meridionalisPlant
Betula platyphylla var. japonicaPlant
Carpesium abrotanoidesLOTUS Database
Clausena dunnianaLOTUS Database
Cynanchum glaucescensLOTUS Database
Cynanchum grandidieriLOTUS Database
Cynanchum vincetoxicumLOTUS Database
Dioscorea japonicaLOTUS Database
Euodia fargesiiLOTUS Database
Exacum affineLOTUS Database
Ficus benghalensisLOTUS Database
Glycyrrhiza glabraLOTUS Database
Morus albaPlant
Mosla chinensisLOTUS Database
Paeonia dauricaLOTUS Database
Paeonia lactifloraPlant
Paeonia lactiflora wildPlant
Paeonia suffruticosaPlant
Primula auriculaPlant
Primula verisLOTUS Database
Primula viscosaPlant
Pueraria montanaLOTUS Database
Scutellaria baicalensisLOTUS Database
Sinapis albaPlant
Vincetoxicum pycnostelmaPlant
Xanthorrhoea arboreaPlant
Xanthorrhoea reflexaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlkyl-phenylketones  
Alternative Parents
Substituents
  • Alkyl-phenylketone
    • 

  • Methoxyphenol
    • 

  • Acetophenone
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Benzoyl
    • 

  • Phenol ether
    • 

  • Aryl alkyl ketone
    • 

  • Methoxybenzene
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.6ALOGPS
logP1.72ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.9 m³·mol⁻¹ChemAxon
Polarizability16.92 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 IDFDB030003  
KNApSAcK IDC00002704  
Chemspider IDNot Available
KEGG Compound IDC10712  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPaeonol  
METLIN IDNot Available
PubChem Compound11092  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available