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Showing NP-Card for [8]-Dehydrogingerdione (NP0336082)

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Record Information
Version2.0
Created at2024-09-11 04:39:39 UTC
Updated at2024-09-11 04:39:39 UTC
NP-MRD IDNP0336082
Secondary Accession NumbersNone
Natural Product Identification
Common Name[8]-Dehydrogingerdione
Description[8]-Dehydrogingerdione belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. [8]-Dehydrogingerdione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, [8]-Dehydrogingerdione has been detected, but not quantified in, herbs and spices. This could make [8]-dehydrogingerdione a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336082 ([8]-Dehydrogingerdione)


  Mrv0541 05061310582D          

 23 23  0  0  0  0            999 V2000
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
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3D MOL for NP0336082 ([8]-Dehydrogingerdione)

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3D SDF for NP0336082 ([8]-Dehydrogingerdione)

  Mrv0541 05061310582D          

 23 23  0  0  0  0            999 V2000
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h9-13,22H,3-8,14H2,1-2H3/b11-9-

> <INCHI_KEY>
QOJHXMDTWFYFRL-LUAWRHEFSA-N

> <FORMULA>
C19H26O4

> <MOLECULAR_WEIGHT>
318.4073

> <EXACT_MASS>
318.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88795683869665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.149708336000001

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.588518523741094

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.58681752941671

> <JCHEM_PKA_STRONGEST_BASIC>
-4.652305848078923

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
92.58219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336082 ([8]-Dehydrogingerdione)
Download
PDB for NP0336082 ([8]-Dehydrogingerdione)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   23                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   16                                                       
CONECT    9   11   15                                                       
CONECT   10   12   15                                                       
CONECT   11    9   17                                                       
CONECT   12   10   18                                                       
CONECT   13   15   19                                                       
CONECT   14   16   17                                                       
CONECT   15    9   10   13                                                  
CONECT   16    8   14   20                                                  
CONECT   17   11   14   21                                                  
CONECT   18   12   19   22                                                  
CONECT   19   13   18   23                                                  
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23    2   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

Download
3D PDB for NP0336082 ([8]-Dehydrogingerdione)
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SMILES for NP0336082 ([8]-Dehydrogingerdione)
CCCCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1
Download
INCHI for NP0336082 ([8]-Dehydrogingerdione)
InChI=1S/C19H26O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h9-13,22H,3-8,14H2,1-2H3/b11-9-
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H26O4
Average Mass318.4073 Da
Monoisotopic Mass318.18311 Da
IUPAC Name(1Z)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione
Traditional Name(1Z)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C19H26O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h9-13,22H,3-8,14H2,1-2H3/b11-9-
InChI KeyQOJHXMDTWFYFRL-LUAWRHEFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCinnamic acids and derivatives  
Sub ClassHydroxycinnamic acids and derivatives  
Direct ParentHydroxycinnamic acids and derivatives  
Alternative Parents
Substituents
  • Hydroxycinnamic acid or derivatives
    • 

  • Methoxyphenol
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Styrene
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1,3-diketone
    • 

  • Monocyclic benzene moiety
    • 

  • 1,3-dicarbonyl compound
    • 

  • Benzenoid
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Ketone
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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
logP4.71ALOGPS
logP5.15ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)8.59ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity92.58 m³·mol⁻¹ChemAxon
Polarizability35.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039277  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018822  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752598  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available