NP-MRD: Showing NP-Card for 4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol (NP0252055)

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Record Information

Version

2.0

Created at

2022-09-07 15:26:58 UTC

Updated at

2022-09-07 15:26:58 UTC

NP-MRD ID

NP0252055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol

Description

4-[4,5-Dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. 4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol is found in Cryptomeria japonica. 4-[4,5-Dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.3971   -0.9282    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601   -0.5833   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -0.4464    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -0.1195    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    0.0721   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    0.4102   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    0.5615    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.9060    0.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3271   -0.2569    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -1.1165   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -2.1974   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -2.4524   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -3.5543   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693   -1.6068    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -1.7910    2.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -0.5137    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251    1.9258   -0.8083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9680    2.2610   -0.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    3.2011   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    3.6475    0.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -0.0792   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -0.3967   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077   -0.2558    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557   -1.9875    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509   -0.7524   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -0.5837    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -0.0217    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    0.5323   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    0.4255    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    1.4613    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -0.8904   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -2.8840   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -3.8324    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -2.5710    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    0.1425    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.6641   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    2.7066   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    2.9562   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    3.9943   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    3.4080    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    0.0599   -2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570   -0.5145   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  1
 17 36  1  6
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 21 41  1  0
 22 42  1  0
M  END


  Mrv0541 04121502102D          

 22 23  0  0  0  0            999 V2000
    2.8579   -1.6500    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
    3.5724   -2.8875    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
    2.8579   -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
    2.1434   -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
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   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
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(C=CC(C(O)CO)C2=CC=C(O)C(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O4/c1-12-2-4-13(5-3-12)6-8-15(18(22)11-19)14-7-9-16(20)17(21)10-14/h2-10,15,18-22H,11H2,1H3

> <INCHI_KEY>
PUDJVOUPUJHFDP-UHFFFAOYSA-N

> <FORMULA>
C18H20O4

> <MOLECULAR_WEIGHT>
300.354

> <EXACT_MASS>
300.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.009245948755364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.8792055299999997

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.692644236326569

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.26638962306605

> <JCHEM_PKA_STRONGEST_BASIC>
-2.949148832555

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
87.4796

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21    5   22                                                       
CONECT   22   21    2                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀O₄

Average Mass

300.3540 Da

Monoisotopic Mass

300.13616 Da

IUPAC Name

4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol

Traditional Name

4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=CC(C(O)CO)C2=CC=C(O)C(O)=C2)C=C1

InChI Identifier

InChI=1S/C18H20O4/c1-12-2-4-13(5-3-12)6-8-15(18(22)11-19)14-7-9-16(20)17(21)10-14/h2-10,15,18-22H,11H2,1H3

InChI Key

PUDJVOUPUJHFDP-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
Cryptomeria japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Norlignan skeleton
Cinnamylphenol
Linear 1,3-diarylpropanoid
Fatty alcohol
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Monocyclic benzene moiety
Fatty acyl
Benzenoid
1,2-diol
Secondary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
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
logP	2.23	ALOGPS
logP	2.88	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.48 m³·mol⁻¹	ChemAxon
Polarizability	33.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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References

General References

LOTUS database [Link]

Showing NP-Card for 4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol (NP0252055)

MOL for NP0252055 (4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol)

3D MOL for NP0252055 (4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol)

3D SDF for NP0252055 (4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol)

3D-SDF for NP0252055 (4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol)

PDB for NP0252055 (4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol)

3D PDB for NP0252055 (4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol)

SMILES for NP0252055 (4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol)

INCHI for NP0252055 (4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol)

Structure for NP0252055 (4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol)

3D Structure for NP0252055 (4-[4,5-dihydroxy-1-(4-methylphenyl)pent-1-en-3-yl]benzene-1,2-diol)