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Showing NP-Card for [4]-Gingerdiol (NP0049314)

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Record Information
Version2.0
Created at2022-03-17 21:10:30 UTC
Updated at2022-03-17 21:10:30 UTC
NP-MRD IDNP0049314
Secondary Accession NumbersNone
Natural Product Identification
Common Name[4]-Gingerdiol
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049314 ([4]-Gingerdiol)


  Mrv0541 02241208242D          

 19 19  0  0  0  0            999 V2000
   -2.8452   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
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3D MOL for NP0049314 ([4]-Gingerdiol)

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3D SDF for NP0049314 ([4]-Gingerdiol)

  Mrv0541 02241208242D          

 19 19  0  0  0  0            999 V2000
   -2.8452   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049314

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12-13,16-18H,3-5,7,10H2,1-2H3

> <INCHI_KEY>
SVZGCYLXISBVQK-UHFFFAOYSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.3487

> <EXACT_MASS>
268.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.608936057732222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)octane-3,5-diol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.2911802130000005

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871691172103727

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.277057625418866

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720624444365808

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
75.04570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)octane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0049314 ([4]-Gingerdiol)
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PDB for NP0049314 ([4]-Gingerdiol)
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      -5.311  -0.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.311   1.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.924   1.924   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.924   3.464   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.308  -1.154   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.308  -1.154   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.311  -3.464   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.080  -2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.695  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.308  -2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.077  -3.464   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.308  -2.694   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.693  -3.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.924  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.924  -1.154   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.693  -0.386   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.693   1.154   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.308   1.924   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.308   3.087   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3                                                            
CONECT    5   12                                                            
CONECT    6   10                                                            
CONECT    7    8                                                            
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    5   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    1   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17    3   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for NP0049314 ([4]-Gingerdiol)
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SMILES for NP0049314 ([4]-Gingerdiol)
CCCC(O)CC(O)CCC1=CC(OC)=C(O)C=C1
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INCHI for NP0049314 ([4]-Gingerdiol)
InChI=1S/C15H24O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12-13,16-18H,3-5,7,10H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O4
Average Mass268.3487 Da
Monoisotopic Mass268.16746 Da
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)octane-3,5-diol
Traditional Name1-(4-hydroxy-3-methoxyphenyl)octane-3,5-diol
CAS Registry Number53254-75-4
SMILES
CCCC(O)CC(O)CCC1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C15H24O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12-13,16-18H,3-5,7,10H2,1-2H3
InChI KeySVZGCYLXISBVQK-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 gingerdiols. Gingerdiols are compounds containing a gingerdiol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-diol.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassMethoxyphenols  
Direct ParentGingerdiols  
Alternative Parents
Substituents
  • Gingerdiol
    • 

  • Fatty alcohol
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen 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
logP2.08ALOGPS
logP2.29ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity75.05 m³·mol⁻¹ChemAxon
Polarizability30.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018646  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318276  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available