NP-MRD: Showing NP-Card for (4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one (NP0154455)

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Record Information

Version

2.0

Created at

2022-09-02 11:22:43 UTC

Updated at

2022-09-02 11:22:43 UTC

NP-MRD ID

NP0154455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one

Description

4Beta-[2-Methyl-3,4-dihydroxy-6-[(2S,4R,6S)-4-(3-methoxy-4-hydroxyphenethyl)-6-pentyl-1,3-dioxane-2-yl]benzyl]-5,5-dimethyltetrahydrofuran-2-one belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on 4beta-[2-Methyl-3,4-dihydroxy-6-[(2S,4R,6S)-4-(3-methoxy-4-hydroxyphenethyl)-6-pentyl-1,3-dioxane-2-yl]benzyl]-5,5-dimethyltetrahydrofuran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213222D          

 40 43  0  0  1  0            999 V2000
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  6 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022213222D          

 40 43  0  0  1  0            999 V2000
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    6.4870    1.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3154    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -1.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008   -1.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    1.5875    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  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 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
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 21 40  1  0  0  0  0
  6 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H]1C[C@@H](CCC2=CC=C(O)C(OC)=C2)O[C@H](O1)C1=CC(O)=C(O)C(C)=C1C[C@@H]1CC(=O)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O8/c1-6-7-8-9-22-17-23(12-10-20-11-13-26(33)28(14-20)37-5)39-31(38-22)25-18-27(34)30(36)19(2)24(25)15-21-16-29(35)40-32(21,3)4/h11,13-14,18,21-23,31,33-34,36H,6-10,12,15-17H2,1-5H3/t21-,22+,23-,31+/m1/s1

> <INCHI_KEY>
AOUDTRLIVVMYQC-KWBCDCJNSA-N

> <FORMULA>
C32H44O8

> <MOLECULAR_WEIGHT>
556.696

> <EXACT_MASS>
556.303618377

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.73965526883275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-({3,4-dihydroxy-6-[(2S,4R,6S)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
7.0684901873333335

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.322568166077442

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.286371015913321

> <JCHEM_PKA_STRONGEST_BASIC>
-4.006617656083272

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
152.60900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-({3,4-dihydroxy-6-[(2S,4R,6S)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one

> <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      20.577   3.836   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.112   3.361   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.967   4.391   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.503   3.915   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.358   4.946   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.894   4.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.749   5.500   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.285   5.024   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.140   6.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.460   7.561   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.316   8.592   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.851   8.116   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.707   9.146   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.027  10.652   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.883  11.683   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.492  11.128   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.812  12.635   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.277  13.111   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.636  10.098   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.965   3.518   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.109   2.487   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.789   0.981   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.933  -0.049   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.613  -1.556   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.757  -2.586   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.148  -2.032   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.828  -3.538   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.004  -1.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.539  -1.477   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.324   0.505   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.180   1.536   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.715   1.060   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.239  -0.405   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.699  -0.405   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.794  -1.651   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.223   1.060   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.469   1.965   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.713   3.307   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.225   3.307   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.574   2.963   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   11                                                       
CONECT   20    8   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   32   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   21    6                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
4b-[2-Methyl-3,4-dihydroxy-6-[(2S,4R,6S)-4-(3-methoxy-4-hydroxyphenethyl)-6-pentyl-1,3-dioxane-2-yl]benzyl]-5,5-dimethyltetrahydrofuran-2-one	Generator
4Β-[2-methyl-3,4-dihydroxy-6-[(2S,4R,6S)-4-(3-methoxy-4-hydroxyphenethyl)-6-pentyl-1,3-dioxane-2-yl]benzyl]-5,5-dimethyltetrahydrofuran-2-one	Generator

Chemical Formula

C₃₂H₄₄O₈

Average Mass

556.6960 Da

Monoisotopic Mass

556.30362 Da

IUPAC Name

(4R)-4-({3,4-dihydroxy-6-[(2S,4R,6S)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one

Traditional Name

(4R)-4-({3,4-dihydroxy-6-[(2S,4R,6S)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one

CAS Registry Number

Not Available

SMILES

CCCCC[C@H]1C[C@@H](CCC2=CC=C(O)C(OC)=C2)O[C@H](O1)C1=CC(O)=C(O)C(C)=C1C[C@@H]1CC(=O)OC1(C)C

InChI Identifier

InChI=1S/C32H44O8/c1-6-7-8-9-22-17-23(12-10-20-11-13-26(33)28(14-20)37-5)39-31(38-22)25-18-27(34)30(36)19(2)24(25)15-21-16-29(35)40-32(21,3)4/h11,13-14,18,21-23,31,33-34,36H,6-10,12,15-17H2,1-5H3/t21-,22+,23-,31+/m1/s1

InChI Key

AOUDTRLIVVMYQC-KWBCDCJNSA-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 methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
M-cresol
Phenoxy compound
Catechol
O-cresol
Phenol ether
Methoxybenzene
Anisole
Toluene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Gamma butyrolactone
Monocyclic benzene moiety
Meta-dioxane
Oxolane
Lactone
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.67	ALOGPS
logP	7.07	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	152.61 m³·mol⁻¹	ChemAxon
Polarizability	62.74 Å³	ChemAxon
Number of Rings	4	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

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

101768212

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one (NP0154455)

MOL for NP0154455 ((4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one)

3D MOL for NP0154455 ((4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one)

3D SDF for NP0154455 ((4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one)

3D-SDF for NP0154455 ((4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one)

PDB for NP0154455 ((4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one)

3D PDB for NP0154455 ((4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one)

SMILES for NP0154455 ((4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one)

INCHI for NP0154455 ((4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one)

Structure for NP0154455 ((4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one)

3D Structure for NP0154455 ((4r)-4-({3,4-dihydroxy-6-[(2s,4r,6s)-4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl}methyl)-5,5-dimethyloxolan-2-one)