Np mrd loader

Showing NP-Card for Methyl-[12]-gingerol (NP0047206)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:36:22 UTC
Updated at2022-03-17 20:36:22 UTC
NP-MRD IDNP0047206
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl-[12]-gingerol
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047206 (Methyl-[12]-gingerol)


  Mrv0541 02241212512D          

 28 28  0  0  0  0            999 V2000
   -1.8857   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2602   -0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
Download

3D MOL for NP0047206 (Methyl-[12]-gingerol)

Download
3D SDF for NP0047206 (Methyl-[12]-gingerol)

  Mrv0541 02241212512D          

 28 28  0  0  0  0            999 V2000
   -1.8857   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2602   -0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21,25H,4-14,16,19H2,1-3H3

> <INCHI_KEY>
JQRRCYHOIQUQPT-UHFFFAOYSA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.70142169001413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-5-hydroxyhexadecan-3-one

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
6.429825856666666

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.14182819452402

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.081594671267446

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614722570762495

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
115.1975

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)-5-hydroxyhexadecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047206 (Methyl-[12]-gingerol)
Download
PDB for NP0047206 (Methyl-[12]-gingerol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.520  -0.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.854  -1.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.854  -2.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.520  -3.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.186  -2.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.186  -1.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.853  -0.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.481  -1.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.815  -0.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.148  -1.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.482  -0.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.816  -1.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.149  -0.330   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.187  -0.330   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.187  -3.410   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.521  -1.100   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.815   1.210   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.482   1.210   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.483  -1.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.817  -0.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.151  -1.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.484  -0.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.818  -1.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.152  -0.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.485  -1.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.187  -4.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.819  -0.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.152  -1.100   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   19                                                       
CONECT   14    2   16                                                       
CONECT   15    3   26                                                       
CONECT   16   14                                                            
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   27                                                       
CONECT   26   15                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

Download
3D PDB for NP0047206 (Methyl-[12]-gingerol)
Download
SMILES for NP0047206 (Methyl-[12]-gingerol)
CCCCCCCCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1
Download
INCHI for NP0047206 (Methyl-[12]-gingerol)
InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21,25H,4-14,16,19H2,1-3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC24H40O4
Average Mass392.5720 Da
Monoisotopic Mass392.29266 Da
IUPAC Name1-(3,4-dimethoxyphenyl)-5-hydroxyhexadecan-3-one
Traditional Name1-(3,4-dimethoxyphenyl)-5-hydroxyhexadecan-3-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1
InChI Identifier
InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21,25H,4-14,16,19H2,1-3H3
InChI KeyJQRRCYHOIQUQPT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Zingiber officinaleFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassMethoxybenzenes  
Direct ParentDimethoxybenzenes  
Alternative Parents
Substituents
  • O-dimethoxybenzene
    • 

  • Dimethoxybenzene
    • 

  • Fatty alcohol
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Beta-hydroxy ketone
    • 

  • Fatty acyl
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • 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
logP6.66ALOGPS
logP6.43ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)15.08ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity115.2 m³·mol⁻¹ChemAxon
Polarizability48.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007810  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available