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Showing NP-Card for Turmerone (NP0049039)

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Record Information
Version2.0
Created at2022-03-17 21:06:09 UTC
Updated at2022-03-17 21:06:09 UTC
NP-MRD IDNP0049039
Secondary Accession NumbersNone
Natural Product Identification
Common NameTurmerone
DescriptionTurmerone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Turmerone is found in Curcuma amanda Roxb, Curcuma aromatica , Curcuma spp., Curcuma xanthorrhiza and Curcuma zedoaria . Turmerone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049039 (Turmerone)


  Mrv0541 01251306412D          

 16 16  0  0  0  0            999 V2000
    4.2036    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  1  6  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
M  END
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3D MOL for NP0049039 (Turmerone)

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3D SDF for NP0049039 (Turmerone)

  Mrv0541 01251306412D          

 16 16  0  0  0  0            999 V2000
    4.2036    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  1  6  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0049039

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3

> <INCHI_KEY>
FZPYMZUVXJUAQA-UHFFFAOYSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.3346

> <EXACT_MASS>
218.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.37177370077029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.002120677333334

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.367503853285895

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.97349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049039 (Turmerone)
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PDB for NP0049039 (Turmerone)
HEADER    PROTEIN                                 25-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-13         0                                  
HETATM    1  C   UNK     0       7.847   6.380   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.513   5.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.513   4.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.847   3.300   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.180   4.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.180   5.610   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.179   6.380   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.846   5.610   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.846   4.070   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.179   3.300   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.514   3.300   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.179   7.920   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.179   1.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.513   0.990   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.846   0.990   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.512   3.300   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    4    2                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    1                                                       
CONECT    7    2    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   13                                                       
CONECT   11    5                                                            
CONECT   12    7                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0049039 (Turmerone)
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SMILES for NP0049039 (Turmerone)
CC(CC(=O)C=C(C)C)C1=CCC(C)=CC1
Download
INCHI for NP0049039 (Turmerone)
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H22O
Average Mass218.3346 Da
Monoisotopic Mass218.16707 Da
IUPAC Name2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one
Traditional Name2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one
CAS Registry Number56485-42-8
SMILES
CC(CC(=O)C=C(C)C)C1=CCC(C)=CC1
InChI Identifier
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3
InChI KeyFZPYMZUVXJUAQA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Curcuma amanda RoxbPlant
Curcuma aromaticaPlant
Curcuma longaFooDB
Curcuma spp.Plant
Curcuma xanthorrhizaLOTUS Database
Curcuma zedoariaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Bisabolane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP4.87ALOGPS
logP4ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity71.97 m³·mol⁻¹ChemAxon
Polarizability26.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017388  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14367556  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available