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Showing NP-Card for (1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene (NP0335960)

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Record Information
Version2.0
Created at2024-09-11 04:04:09 UTC
Updated at2024-09-11 04:04:09 UTC
NP-MRD IDNP0335960
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene
Description(1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety (1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene has been detected, but not quantified in, herbs and spices. This could make (1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335960 ((1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene)


  Mrv0541 05061307032D          

 19 20  0  0  0  0            999 V2000
    0.7145    4.5375    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    2.4750    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
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3D MOL for NP0335960 ((1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene)

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3D SDF for NP0335960 ((1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene)

  Mrv0541 05061307032D          

 19 20  0  0  0  0            999 V2000
    0.7145    4.5375    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    2.4750    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(\C=C/C\C=C/C2=CC(O)=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O2/c18-16-11-9-14(10-12-16)5-2-1-3-6-15-7-4-8-17(19)13-15/h2-13,18-19H,1H2/b5-2-,6-3-

> <INCHI_KEY>
AZKBYAXRLNBEPV-SXUARNTMSA-N

> <FORMULA>
C17H16O2

> <MOLECULAR_WEIGHT>
252.3077

> <EXACT_MASS>
252.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.486532244333667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1Z,4Z)-5-(3-hydroxyphenyl)penta-1,4-dien-1-yl]phenol

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.677740546333332

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.787688415162426

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.179429493918274

> <JCHEM_PKA_STRONGEST_BASIC>
-5.94753882301156

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
80.39420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1Z,4Z)-5-(3-hydroxyphenyl)penta-1,4-dien-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335960 ((1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene)
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PDB for NP0335960 ((1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene)
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       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   8.470   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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2   14                                                       
CONECT    6    3   15                                                       
CONECT    7    4   15                                                       
CONECT    8    4   17                                                       
CONECT    9   11   14                                                       
CONECT   10   12   14                                                       
CONECT   11    9   16                                                       
CONECT   12   10   16                                                       
CONECT   13   15   17                                                       
CONECT   14    5    9   10                                                  
CONECT   15    6    7   13                                                  
CONECT   16   11   12   18                                                  
CONECT   17    8   13   19                                                  
CONECT   18   16                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0335960 ((1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene)
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SMILES for NP0335960 ((1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene)
OC1=CC=C(\C=C/C\C=C/C2=CC(O)=CC=C2)C=C1
Download
INCHI for NP0335960 ((1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene)
InChI=1S/C17H16O2/c18-16-11-9-14(10-12-16)5-2-1-3-6-15-7-4-8-17(19)13-15/h2-13,18-19H,1H2/b5-2-,6-3-
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H16O2
Average Mass252.3077 Da
Monoisotopic Mass252.11503 Da
IUPAC Name4-[(1Z,4Z)-5-(3-hydroxyphenyl)penta-1,4-dien-1-yl]phenol
Traditional Name4-[(1Z,4Z)-5-(3-hydroxyphenyl)penta-1,4-dien-1-yl]phenol
CAS Registry NumberNot Available
SMILES
OC1=CC=C(\C=C/C\C=C/C2=CC(O)=CC=C2)C=C1
InChI Identifier
InChI=1S/C17H16O2/c18-16-11-9-14(10-12-16)5-2-1-3-6-15-7-4-8-17(19)13-15/h2-13,18-19H,1H2/b5-2-,6-3-
InChI KeyAZKBYAXRLNBEPV-SXUARNTMSA-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 styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassStyrenes  
Direct ParentStyrenes  
Alternative Parents
Substituents
  • Styrene
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Organic oxygen compound
    • 

  • 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
logP4.54ALOGPS
logP4.68ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.18ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity80.39 m³·mol⁻¹ChemAxon
Polarizability27.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033317  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011343  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751408  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available