NP-MRD: Showing NP-Card for methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate (NP0328092)

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Record Information

Version

2.0

Created at

2022-09-12 11:14:57 UTC

Updated at

2022-09-12 11:14:58 UTC

NP-MRD ID

NP0328092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate

Description

Methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241511342D          

 33 33  0  0  0  0            999 V2000
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    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
   -2.8579    3.3000    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
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
   -2.8579    5.7750    0.0000 O   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
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    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
   -0.7145    7.0125    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    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  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
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END


  Mrv1533004241511342D          

 33 33  0  0  0  0            999 V2000
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    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
   -2.8579    3.3000    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
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
   -2.8579    5.7750    0.0000 O   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
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    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
   -0.7145    7.0125    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    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  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
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1=CC(O)=C(CC=C(C)CCC=C(C)C(OC(C)=O)C(=O)C=C(C)C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-16(2)12-24(30)26(33-19(5)27)18(4)9-7-8-17(3)10-11-20-13-23(29)21(14-22(20)28)15-25(31)32-6/h9-10,12-14,26,28-29H,7-8,11,15H2,1-6H3

> <INCHI_KEY>
OWAROFOLZBXPNQ-UHFFFAOYSA-N

> <FORMULA>
C26H34O7

> <MOLECULAR_WEIGHT>
458.551

> <EXACT_MASS>
458.230453435

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.12907774548476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
5.104247438

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.23697002902081

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.361846971350714

> <JCHEM_PKA_STRONGEST_BASIC>
-5.188413674892136

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
129.05229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -14.670  -3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -12.003  -3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.669   3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   10   32                                                       
CONECT   32   31    6   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetic acid	Generator

Chemical Formula

C₂₆H₃₄O₇

Average Mass

458.5510 Da

Monoisotopic Mass

458.23045 Da

IUPAC Name

methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate

Traditional Name

methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1=CC(O)=C(CC=C(C)CCC=C(C)C(OC(C)=O)C(=O)C=C(C)C)C=C1O

InChI Identifier

InChI=1S/C26H34O7/c1-16(2)12-24(30)26(33-19(5)27)18(4)9-7-8-17(3)10-11-20-13-23(29)21(14-22(20)28)15-25(31)32-6/h9-10,12-14,26,28-29H,7-8,11,15H2,1-6H3

InChI Key

OWAROFOLZBXPNQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Prenylbenzoquinol
Fatty alcohol ester
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-acyloxy ketone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Enone
Alpha,beta-unsaturated ketone
Acryloyl-group
Methyl ester
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	4.28	ALOGPS
logP	5.1	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	129.05 m³·mol⁻¹	ChemAxon
Polarizability	50.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate (NP0328092)

MOL for NP0328092 (methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate)

3D MOL for NP0328092 (methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate)

3D SDF for NP0328092 (methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate)

3D-SDF for NP0328092 (methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate)

PDB for NP0328092 (methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate)

3D PDB for NP0328092 (methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate)

SMILES for NP0328092 (methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate)

INCHI for NP0328092 (methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate)

Structure for NP0328092 (methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate)

3D Structure for NP0328092 (methyl 2-{4-[8-(acetyloxy)-3,7,11-trimethyl-9-oxododeca-2,6,10-trien-1-yl]-2,5-dihydroxyphenyl}acetate)