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Showing NP-Card for 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol (NP0047179)

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Record Information
Version2.0
Created at2022-03-17 20:35:56 UTC
Updated at2022-03-17 20:35:56 UTC
NP-MRD IDNP0047179
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol
Description 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol is found in Curcuma xanthorrhiza , Dioscorea japonica and Dioscorea oppositifolia.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047179 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)


  Mrv0541 02241212502D          

 27 28  0  0  0  0            999 V2000
   -3.5946   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12  8  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 19 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
Download

3D MOL for NP0047179 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

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3D SDF for NP0047179 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

  Mrv0541 02241212502D          

 27 28  0  0  0  0            999 V2000
   -3.5946   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12  8  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 19 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3

> <INCHI_KEY>
OELMAFBLFOKZJD-UHFFFAOYSA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.4434

> <EXACT_MASS>
376.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68838396510202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.9637475983333337

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.57808187030167

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.976033076010715

> <JCHEM_PKA_STRONGEST_BASIC>
-2.725858104017634

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
103.5848

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047179 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)
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PDB for NP0047179 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)
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      -6.710  -0.605   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.044  -1.375   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.044  -2.915   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.376  -2.915   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.376  -1.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.377  -0.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.711  -1.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.045  -0.605   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.378   1.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.712   0.935   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.712  -0.605   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.378  -1.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.045   0.935   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -16.046   1.705   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0     -16.046  -1.375   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -16.046  -2.915   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.375  -0.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.042   1.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.375   0.935   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.042  -1.375   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.292  -0.605   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.292   0.935   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.626   1.705   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.626  -1.375   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.959  -0.605   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.043  -0.605   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.709  -1.375   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    1    4   26                                                  
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12   13                                                  
CONECT    9   10   13                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   15                                                  
CONECT   12    8   11                                                       
CONECT   13    8    9                                                       
CONECT   14   10                                                            
CONECT   15   11   16                                                       
CONECT   16   15                                                            
CONECT   17   19   20   27                                                  
CONECT   18   19   22                                                       
CONECT   19   17   18                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   18   21   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26    5   27                                                       
CONECT   27   26   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

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3D PDB for NP0047179 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)
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SMILES for NP0047179 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)
COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O
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INCHI for NP0047179 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)
InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H28O6
Average Mass376.4434 Da
Monoisotopic Mass376.18859 Da
IUPAC Name1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
Traditional Name1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CAS Registry NumberNot Available
SMILES
COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O
InChI Identifier
InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3
InChI KeyOELMAFBLFOKZJD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Curcuma xanthorrhizaPlant
Dioscorea japonicaLOTUS Database
Dioscorea oppositifoliaLOTUS Database
Zingiber officinaleFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassDiarylheptanoids  
Sub ClassLinear diarylheptanoids  
Direct ParentCurcuminoids  
Alternative Parents
Substituents
  • Curcumin
    • 

  • Gingerdiol
    • 

  • Methoxyphenol
    • 

  • Fatty alcohol
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • 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
logP2.55ALOGPS
logP2.96ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity103.58 m³·mol⁻¹ChemAxon
Polarizability41.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007714  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11068834  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available