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Showing NP-Card for Bullatenone (NP0073389)

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Record Information
Version2.0
Created at2022-04-28 18:38:49 UTC
Updated at2022-04-28 18:38:49 UTC
NP-MRD IDNP0073389
Secondary Accession NumbersNone
Natural Product Identification
Common NameBullatenone
DescriptionBullatenone belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Bullatenone is found in Lophomyrtus bullata. Bullatenone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0073389 (Bullatenone)


  Mrv1533004261500122D          

 14 15  0  0  0  0            999 V2000
    1.2665   -0.6244    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
    0.1624   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    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
  2  4  1  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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
  9 14  1  0  0  0  0
M  END
Download

3D MOL for NP0073389 (Bullatenone)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.7355   -1.3667   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    0.0418   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    0.9277   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    0.1782   -0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    0.2410    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    0.0886    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -0.1418   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -0.2845   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.2020   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.0274    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    0.1708    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    0.4622    1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.5558    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    0.9699    2.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -1.5480   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -2.1260   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   -1.4672    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336    0.5597   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.9424   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    0.9502   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -0.2038   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.4624   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992   -0.3194   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    0.0938    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    0.3488    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    0.5637    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 13  2  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
 12 26  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for NP0073389 (Bullatenone)


  Mrv1533004261500122D          

 14 15  0  0  0  0            999 V2000
    1.2665   -0.6244    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
    0.1624   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    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
  2  4  1  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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073389

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC(=CC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O2/c1-12(2)11(13)8-10(14-12)9-6-4-3-5-7-9/h3-8H,1-2H3

> <INCHI_KEY>
LTRTYBNTZIFLOT-UHFFFAOYSA-N

> <FORMULA>
C12H12O2

> <MOLECULAR_WEIGHT>
188.226

> <EXACT_MASS>
188.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.57985227286207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-5-phenyl-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.5278514239999996

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896217315743874

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.90260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyl-5-phenylfuran-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0073389 (Bullatenone)

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PDB for NP0073389 (Bullatenone)
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       2.364  -1.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.303  -1.166   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0073389 (Bullatenone)
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SMILES for NP0073389 (Bullatenone)
CC1(C)OC(=CC1=O)C1=CC=CC=C1
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INCHI for NP0073389 (Bullatenone)
InChI=1S/C12H12O2/c1-12(2)11(13)8-10(14-12)9-6-4-3-5-7-9/h3-8H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H12O2
Average Mass188.2260 Da
Monoisotopic Mass188.08373 Da
IUPAC Name2,2-dimethyl-5-phenyl-2,3-dihydrofuran-3-one
Traditional Name2,2-dimethyl-5-phenylfuran-3-one
CAS Registry NumberNot Available
SMILES
CC1(C)OC(=CC1=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H12O2/c1-12(2)11(13)8-10(14-12)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI KeyLTRTYBNTZIFLOT-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
Lophomyrtus bullataPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentFuranones  
Alternative Parents
Substituents
  • Benzenoid
    • 

  • 3-furanone
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous ester
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.76ALOGPS
logP2.53ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.9 m³·mol⁻¹ChemAxon
Polarizability20.58 ųChemAxon
Number of Rings2ChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100464  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available