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Showing NP-Card for (E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol (NP0336264)

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Record Information
Version2.0
Created at2024-09-11 05:27:11 UTC
Updated at2024-09-11 05:27:12 UTC
NP-MRD IDNP0336264
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol
Description(E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring (E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol has been detected, but not quantified in, green vegetables. This could make (e)-4-[5-(4-hydroxyphenoxy)-3-penten-1-ynyl]phenol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336264 ((E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol)


  Mrv0541 05061312402D          

 20 21  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    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
    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  3  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
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 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
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3D MOL for NP0336264 ((E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol)

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3D SDF for NP0336264 ((E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol)

  Mrv0541 05061312402D          

 20 21  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    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
    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  3  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(OC\C=C/C#CC2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O3/c18-15-7-5-14(6-8-15)4-2-1-3-13-20-17-11-9-16(19)10-12-17/h1,3,5-12,18-19H,13H2/b3-1-

> <INCHI_KEY>
GXRXAVMCQJHRCM-IWQZZHSRSA-N

> <FORMULA>
C17H14O3

> <MOLECULAR_WEIGHT>
266.2913

> <EXACT_MASS>
266.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.362982447641826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2Z)-5-(4-hydroxyphenyl)pent-2-en-4-yn-1-yl]oxy}phenol

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.933976692333333

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.085591921763609

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.424890579938687

> <JCHEM_PKA_STRONGEST_BASIC>
-4.845585494631118

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
77.04610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2Z)-5-(4-hydroxyphenyl)pent-2-en-4-yn-1-yl]oxy}phenol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336264 ((E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol)
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PDB for NP0336264 ((E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol)
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 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -11.550   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       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -9.240   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       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    7   14                                                       
CONECT    6    8   14                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9   11   16                                                       
CONECT   10   12   16                                                       
CONECT   11    9   17                                                       
CONECT   12   10   17                                                       
CONECT   13    3   20                                                       
CONECT   14    4    5    6                                                  
CONECT   15    7    8   18                                                  
CONECT   16    9   10   19                                                  
CONECT   17   11   12   20                                                  
CONECT   18   15                                                            
CONECT   19   16                                                            
CONECT   20   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

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3D PDB for NP0336264 ((E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol)
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SMILES for NP0336264 ((E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol)
OC1=CC=C(OC\C=C/C#CC2=CC=C(O)C=C2)C=C1
Download
INCHI for NP0336264 ((E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol)
InChI=1S/C17H14O3/c18-15-7-5-14(6-8-15)4-2-1-3-13-20-17-11-9-16(19)10-12-17/h1,3,5-12,18-19H,13H2/b3-1-
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SynonymsNot Available
Chemical FormulaC17H14O3
Average Mass266.2913 Da
Monoisotopic Mass266.09429 Da
IUPAC Name4-{[(2Z)-5-(4-hydroxyphenyl)pent-2-en-4-yn-1-yl]oxy}phenol
Traditional Name4-{[(2Z)-5-(4-hydroxyphenyl)pent-2-en-4-yn-1-yl]oxy}phenol
CAS Registry NumberNot Available
SMILES
OC1=CC=C(OC\C=C/C#CC2=CC=C(O)C=C2)C=C1
InChI Identifier
InChI=1S/C17H14O3/c18-15-7-5-14(6-8-15)4-2-1-3-13-20-17-11-9-16(19)10-12-17/h1,3,5-12,18-19H,13H2/b3-1-
InChI KeyGXRXAVMCQJHRCM-IWQZZHSRSA-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 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub Class4-alkoxyphenols  
Direct Parent4-alkoxyphenols  
Alternative Parents
Substituents
  • 4-alkoxyphenol
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • 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
logP4.06ALOGPS
logP3.93ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.42ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.05 m³·mol⁻¹ChemAxon
Polarizability28.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041447  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021400  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753147  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available