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Showing NP-Card for Rabdoketone B (NP0139254)

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Record Information
Version2.0
Created at2022-06-29 19:46:12 UTC
Updated at2022-06-29 19:46:12 UTC
NP-MRD IDNP0139254
Secondary Accession NumbersNone
Natural Product Identification
Common NameRabdoketone B
DescriptionRabdoketone B belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group. Rabdoketone B is found in Isodon eriocalyx. Based on a literature review very few articles have been published on Rabdoketone B.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0139254 (Rabdoketone B)


  Mrv1652306292221462D          

 12 12  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for NP0139254 (Rabdoketone B)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.1053   -0.9465    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    0.4242    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599    1.5658    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    0.6661   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -0.4360   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -1.6354    0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -0.1416   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    1.1094   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.9516   -0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -0.3081   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -0.8105   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -1.0585   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.8921    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -1.4328    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -1.5780   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    1.3766    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    1.7283   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    2.5135    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    1.6969   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    2.0192   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -1.9004   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157   -0.4275    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748   -0.3522   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -2.1320   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for NP0139254 (Rabdoketone B)


  Mrv1652306292221462D          

 12 12  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139254

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-7(2)4-10(11)9-5-8(3)12-6-9/h4-6H,1-3H3

> <INCHI_KEY>
WHHCRTQLINGYSY-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.45755129216367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-(5-methylfuran-3-yl)but-2-en-1-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.256989451333334

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.915431475408347

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9387632821337752

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
48.72710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-(5-methylfuran-3-yl)but-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0139254 (Rabdoketone B)

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PDB for NP0139254 (Rabdoketone B)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.267  -1.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.172  -2.621   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.703  -2.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.545  -4.027   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0139254 (Rabdoketone B)
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SMILES for NP0139254 (Rabdoketone B)
CC(C)=CC(=O)C1=COC(C)=C1
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INCHI for NP0139254 (Rabdoketone B)
InChI=1S/C10H12O2/c1-7(2)4-10(11)9-5-8(3)12-6-9/h4-6H,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H12O2
Average Mass164.2040 Da
Monoisotopic Mass164.08373 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(C)=CC(=O)C1=COC(C)=C1
InChI Identifier
InChI=1S/C10H12O2/c1-7(2)4-10(11)9-5-8(3)12-6-9/h4-6H,1-3H3
InChI KeyWHHCRTQLINGYSY-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
Isodon eriocalyxLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl ketones  
Alternative Parents
Substituents
  • Aryl ketone
    • 

  • Heteroaromatic compound
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Furan
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8972409  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10797103  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available