NP-MRD: Showing NP-Card for 4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol (NP0321238)

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Record Information

Version

2.0

Created at

2022-09-11 23:20:44 UTC

Updated at

2022-09-11 23:20:44 UTC

NP-MRD ID

NP0321238

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol

Description

4-(3-{3,4-Dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. 4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol is found in Magnolia officinalis. Based on a literature review very few articles have been published on 4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201202D          

 44 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122201202D          

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   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0321238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(CC1=C(CC=C)C=C(O)C(O)=C1OC1=CC=C(CC=C)C=C1)C(O)C1=CC(O)=C(O)C(OC2=CC=CC(CC=C)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O8/c1-4-8-22-13-15-26(16-14-22)44-36-28(24(10-6-3)18-30(38)35(36)42)21-31(39)33(40)25-19-29(37)34(41)32(20-25)43-27-12-7-11-23(17-27)9-5-2/h4-7,11-20,31,33,37-42H,1-3,8-10,21H2

> <INCHI_KEY>
CFQAAUZIYSKGIK-UHFFFAOYSA-N

> <FORMULA>
C36H36O8

> <MOLECULAR_WEIGHT>
596.676

> <EXACT_MASS>
596.241018119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
62.792189352465904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol

> <JCHEM_LOGP>
7.730487777333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.899799600489224

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.28505787070789

> <JCHEM_PKA_STRONGEST_BASIC>
-3.275036017674151

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
171.14129999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -11.550   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      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334 -28.490   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001 -30.030   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668 -28.490   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.668 -30.030   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335 -30.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668 -33.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002 -32.340   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.336 -33.110   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.336 -34.650   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002 -35.420   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   15    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   42                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   37   33                                                       
CONECT   42   31   25                                                       
CONECT   43    7   44                                                       
CONECT   44   43    4                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆O₈

Average Mass

596.6760 Da

Monoisotopic Mass

596.24102 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(CC1=C(CC=C)C=C(O)C(O)=C1OC1=CC=C(CC=C)C=C1)C(O)C1=CC(O)=C(O)C(OC2=CC=CC(CC=C)=C2)=C1

InChI Identifier

InChI=1S/C36H36O8/c1-4-8-22-13-15-26(16-14-22)44-36-28(24(10-6-3)18-30(38)35(36)42)21-31(39)33(40)25-19-29(37)34(41)32(20-25)43-27-12-7-11-23(17-27)9-5-2/h4-7,11-20,31,33,37-42H,1-3,8-10,21H2

InChI Key

CFQAAUZIYSKGIK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Magnolia officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Cinnamylphenols

Direct Parent

Cinnamylphenols

Alternative Parents

Substituents

Cinnamylphenol
Diphenylether
Diaryl ether
Catechol
Phenol ether
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
1,2-diol
Ether
Aromatic alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4477565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol (NP0321238)

MOL for NP0321238 (4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol)

3D MOL for NP0321238 (4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol)

3D SDF for NP0321238 (4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol)

3D-SDF for NP0321238 (4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol)

PDB for NP0321238 (4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol)

3D PDB for NP0321238 (4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol)

SMILES for NP0321238 (4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol)

INCHI for NP0321238 (4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol)

Structure for NP0321238 (4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol)

3D Structure for NP0321238 (4-(3-{3,4-dihydroxy-5-[3-(prop-2-en-1-yl)phenoxy]phenyl}-2,3-dihydroxypropyl)-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol)