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Showing NP-Card for 1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone (NP0154068)

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Record Information
Version2.0
Created at2022-09-02 10:49:52 UTC
Updated at2022-09-02 10:49:52 UTC
NP-MRD IDNP0154068
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone
DescriptionSCHEMBL17477706 belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone is found in Gastrodia elata. Based on a literature review very few articles have been published on SCHEMBL17477706.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0154068 (1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone)


  Mrv1652309022212492D          

 15 16  0  0  0  0            999 V2000
    2.1434   -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
    0.7145   -1.2375    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    0.0000    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
    0.7145    1.2375    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
    1.4289    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  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  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
Download

3D MOL for NP0154068 (1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone)

     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.6220   -1.3979   -0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -0.3719   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    0.6977    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.4438    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.1868    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -0.4308    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -0.0460    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -0.3007   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.5825   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    0.8246   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -0.2818   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -1.2228   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842   -0.7294   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032    0.4908    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354    0.7032    0.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    1.6220   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    0.9941    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.4921    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -0.9332    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -0.0163   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.8741   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    1.3262   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -2.1638   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401   -1.1824   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3615    1.1970    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  4 10  1  0
 10  9  2  0
  9  7  1  0
 15 11  1  0
  8 20  1  0
  6 19  1  0
  5 18  1  0
  3 16  1  0
  3 17  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 10 22  1  0
  9 21  1  0
M  END
Download

3D SDF for NP0154068 (1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone)


  Mrv1652309022212492D          

 15 16  0  0  0  0            999 V2000
    2.1434   -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
    0.7145   -1.2375    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    0.0000    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
    0.7145    1.2375    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
    1.4289    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  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  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CC(=O)C2=CC=CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O3/c13-10-5-3-9(4-6-10)8-11(14)12-2-1-7-15-12/h1-7,13H,8H2

> <INCHI_KEY>
WZMWYILSONYNCF-UHFFFAOYSA-N

> <FORMULA>
C12H10O3

> <MOLECULAR_WEIGHT>
202.209

> <EXACT_MASS>
202.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.407220433044714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(furan-2-yl)-2-(4-hydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.1219144766666664

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.479540747223034

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.497553381432878

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0348893302621485

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
55.554500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0154068 (1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone)

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PDB for NP0154068 (1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone)
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  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   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   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.421  -5.525   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4                                                       
CONECT   11    2   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0154068 (1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone)
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SMILES for NP0154068 (1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone)
OC1=CC=C(CC(=O)C2=CC=CO2)C=C1
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INCHI for NP0154068 (1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone)
InChI=1S/C12H10O3/c13-10-5-3-9(4-6-10)8-11(14)12-2-1-7-15-12/h1-7,13H,8H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H10O3
Average Mass202.2090 Da
Monoisotopic Mass202.06299 Da
IUPAC Name1-(furan-2-yl)-2-(4-hydroxyphenyl)ethan-1-one
Traditional Name1-(furan-2-yl)-2-(4-hydroxyphenyl)ethanone
CAS Registry NumberNot Available
SMILES
OC1=CC=C(CC(=O)C2=CC=CO2)C=C1
InChI Identifier
InChI=1S/C12H10O3/c13-10-5-3-9(4-6-10)8-11(14)12-2-1-7-15-12/h1-7,13H,8H2
InChI KeyWZMWYILSONYNCF-UHFFFAOYSA-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
Gastrodia elataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl alkyl ketones  
Alternative Parents
Substituents
  • Aryl alkyl ketone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.45ALOGPS
logP2.12ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.55 m³·mol⁻¹ChemAxon
Polarizability20.41 ųChemAxon
Number of Rings2ChemAxon
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 ID28284593  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80097762  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]