NP-MRD: Showing NP-Card for (3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (NP0148209)

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Record Information

Version

2.0

Created at

2022-09-02 03:55:56 UTC

Updated at

2022-09-02 03:55:56 UTC

NP-MRD ID

NP0148209

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

Description

(3S)-5-[(1R,2S,3R,4aR,8aR)-5-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review very few articles have been published on (3S)-5-[(1R,2S,3R,4aR,8aR)-5-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205552D          

 36 38  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022205552D          

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    5.0993   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 14 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 12 32  1  0  0  0  0
  5 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CC[C@@]1(C)[C@H](C)[C@H](O)C[C@]2(C)[C@@H]1CCC=C2COC(=O)\C=C\C1=CC=C(O)C(O)=C1)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O7/c1-18(14-26(33)34)12-13-28(3)19(2)24(32)16-29(4)21(6-5-7-25(28)29)17-36-27(35)11-9-20-8-10-22(30)23(31)15-20/h6,8-11,15,18-19,24-25,30-32H,5,7,12-14,16-17H2,1-4H3,(H,33,34)/b11-9+/t18-,19+,24+,25+,28-,29-/m0/s1

> <INCHI_KEY>
WBXJTEOASUIUIA-QZEJUCPHSA-N

> <FORMULA>
C29H40O7

> <MOLECULAR_WEIGHT>
500.632

> <EXACT_MASS>
500.277403628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.563785269558316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-[(1R,2S,3R,4aR,8aR)-5-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
5.304709769999999

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20863449829504

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.797733601841455

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6109435261170973

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
139.0637

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-[(1R,2S,3R,4aR,8aR)-5-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       8.185  -2.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.185  -1.037   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.851  -0.267   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.518  -1.037   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.184  -0.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.174   0.912   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.657  -1.715   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.647  -2.894   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.141  -1.982   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.614  -3.429   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.151  -0.802   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.677   0.645   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.161   0.377   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.688   1.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.829   1.557   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.819   2.737   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.336   2.469   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.862   1.022   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.325   3.649   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.842   3.382   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.832   4.561   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.349   4.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.338   5.474   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.812   6.921   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.802   8.101   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.295   7.188   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.768   8.635   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.305   6.009   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.214   3.272   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.731   3.539   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.721   2.359   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.194   0.912   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.519  -0.267   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.852  -1.037   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.186  -0.267   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.852  -2.577   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   32                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   32                                             
CONECT   13   12                                                            
CONECT   14   12   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21                                                       
CONECT   29   14   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   12    5                                                  
CONECT   33    2   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Value	Source
(3S)-5-[(1R,2S,3R,4AR,8ar)-5-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoate	Generator

Chemical Formula

C₂₉H₄₀O₇

Average Mass

500.6320 Da

Monoisotopic Mass

500.27740 Da

IUPAC Name

(3S)-5-[(1R,2S,3R,4aR,8aR)-5-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid

Traditional Name

(3S)-5-[(1R,2S,3R,4aR,8aR)-5-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](CC[C@@]1(C)[C@H](C)[C@H](O)C[C@]2(C)[C@@H]1CCC=C2COC(=O)\C=C\C1=CC=C(O)C(O)=C1)CC(O)=O

InChI Identifier

InChI=1S/C29H40O7/c1-18(14-26(33)34)12-13-28(3)19(2)24(32)16-29(4)21(6-5-7-25(28)29)17-36-27(35)11-9-20-8-10-22(30)23(31)15-20/h6,8-11,15,18-19,24-25,30-32H,5,7,12-14,16-17H2,1-4H3,(H,33,34)/b11-9+/t18-,19+,24+,25+,28-,29-/m0/s1

InChI Key

WBXJTEOASUIUIA-QZEJUCPHSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Carbocyclic fatty acid
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.87	ALOGPS
logP	5.3	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.06 m³·mol⁻¹	ChemAxon
Polarizability	55.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

9773299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11598539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (NP0148209)

MOL for NP0148209 ((3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid)

3D MOL for NP0148209 ((3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid)

3D SDF for NP0148209 ((3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid)

3D-SDF for NP0148209 ((3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid)

PDB for NP0148209 ((3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid)

3D PDB for NP0148209 ((3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid)

SMILES for NP0148209 ((3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid)

INCHI for NP0148209 ((3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid)

Structure for NP0148209 ((3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid)

3D Structure for NP0148209 ((3s)-5-[(1r,2s,3r,4ar,8ar)-5-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid)