Np mrd loader

Showing NP-Card for [12]-Gingerdiol (NP0047184)

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Record Information
Version2.0
Created at2022-03-17 20:36:00 UTC
Updated at2022-03-17 20:36:00 UTC
NP-MRD IDNP0047184
Secondary Accession NumbersNone
Natural Product Identification
Common Name[12]-Gingerdiol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047184 ([12]-Gingerdiol)


  Mrv0541 02241212522D          

 27 27  0  0  0  0            999 V2000
   -4.9868   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4422   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
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 15 16  1  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
 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 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
Download

3D MOL for NP0047184 ([12]-Gingerdiol)

Download
3D SDF for NP0047184 ([12]-Gingerdiol)

  Mrv0541 02241212522D          

 27 27  0  0  0  0            999 V2000
   -4.9868   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  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
 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 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047184

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3

> <INCHI_KEY>
HWCBBIAYOKOIHB-UHFFFAOYSA-N

> <FORMULA>
C23H40O4

> <MOLECULAR_WEIGHT>
380.5613

> <EXACT_MASS>
380.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.56460934590085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
5.847729532999999

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871448004426892

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.277057619232806

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208399833925805

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
111.85369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047184 ([12]-Gingerdiol)
Download
PDB for NP0047184 ([12]-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      -9.309  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.309   1.152   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.923   1.922   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.923   3.459   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.305  -1.152   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.692  -1.152   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.305   1.922   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.691   1.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.691  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.923  -1.152   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.923  -2.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.691  -3.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.305  -2.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.924  -3.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.692  -2.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.309  -3.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.077  -2.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.306  -3.462   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.692  -2.692   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.076  -3.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.307  -2.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.693  -3.462   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.923  -2.692   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.309  -3.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.305   3.462   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.629  -2.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.976  -3.418   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3                                                            
CONECT    5   13                                                            
CONECT    6   15                                                            
CONECT    7    8   25                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    5   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15    6   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   26                                                       
CONECT   25    7                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

Download
3D PDB for NP0047184 ([12]-Gingerdiol)
Download
SMILES for NP0047184 ([12]-Gingerdiol)
CCCCCCCCCCCC(O)CC(O)CCC1=CC(OC)=C(O)C=C1
Download
INCHI for NP0047184 ([12]-Gingerdiol)
InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC23H40O4
Average Mass380.5613 Da
Monoisotopic Mass380.29266 Da
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol
Traditional Name1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol
CAS Registry Number402-45-9
SMILES
CCCCCCCCCCCC(O)CC(O)CCC1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3
InChI KeyHWCBBIAYOKOIHB-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
    • 

  • Long chain fatty alcohol
    • 

  • 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
logP6.05ALOGPS
logP5.85ChemAxon
logS-4.7ALOGPS
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 Count16ChemAxon
Refractivity111.85 m³·mol⁻¹ChemAxon
Polarizability47.56 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 IDFDB007722  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86196540  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available