NP-MRD: Showing NP-Card for (5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate (NP0241795)

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Record Information

Version

2.0

Created at

2022-09-07 01:57:36 UTC

Updated at

2022-09-07 01:57:37 UTC

NP-MRD ID

NP0241795

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate

Description

(5-{[4,5-Dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate belongs to the class of organic compounds known as triterpenoids. (5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate is found in Phlomis grandiflora and Phlomis herba-venti. These are terpene molecules containing six isoprene units (5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521402D          

 43 46  0  0  0  0            999 V2000
    0.4739    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161521402D          

 43 46  0  0  0  0            999 V2000
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   -1.6119   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -5.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -7.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -7.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -8.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -9.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -6.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -7.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -6.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.9425    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 20 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OCCC2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O15/c1-37-17-9-15(10-18(38-2)20(17)31)25(35)40-12-28(36)13-41-27(24(28)34)43-23-22(33)21(32)19(11-29)42-26(23)39-8-7-14-3-5-16(30)6-4-14/h3-6,9-10,19,21-24,26-27,29-34,36H,7-8,11-13H2,1-2H3

> <INCHI_KEY>
YASOFWKKJVCKLV-UHFFFAOYSA-N

> <FORMULA>
C28H36O15

> <MOLECULAR_WEIGHT>
612.581

> <EXACT_MASS>
612.205420459

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.446942655795226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.02004922200000106

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.19860981682112

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.42723230303478

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836372259617

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
143.4226

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.885   3.506   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.361   2.042   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.330   0.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.806  -0.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.225  -1.712   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.731  -1.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.207   0.073   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.713   0.393   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.189   1.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.176   1.217   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.652   2.682   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.251  -3.176   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.758  -3.497   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.779  -4.321   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.303  -5.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.364  -5.786   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.564  -9.300   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.009 -10.546   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.382 -11.953   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.851 -12.114   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.054 -10.868   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.225 -13.520   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.307 -13.681   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.130 -14.766   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.503 -16.173   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.409 -17.419   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.661 -14.605   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.288 -13.198   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.819 -13.037   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.446 -11.631   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.977 -11.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.882 -12.716   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.256 -14.122   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.161 -15.368   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.693 -15.207   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.598 -16.453   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.319 -13.800   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.414 -12.555   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.044  -7.359   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   42                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   20   16   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
(5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoic acid	Generator

Chemical Formula

C₂₈H₃₆O₁₅

Average Mass

612.5810 Da

Monoisotopic Mass

612.20542 Da

IUPAC Name

(5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

(5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OCCC2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C28H36O15/c1-37-17-9-15(10-18(38-2)20(17)31)25(35)40-12-28(36)13-41-27(24(28)34)43-23-22(33)21(32)19(11-29)42-26(23)39-8-7-14-3-5-16(30)6-4-14/h3-6,9-10,19,21-24,26-27,29-34,36H,7-8,11-13H2,1-2H3

InChI Key

YASOFWKKJVCKLV-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
Phlomis grandiflora	LOTUS Database	35616633
Phlomis herba-venti	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
3-hydroxysteroid
Hydroxysteroid
Steroid
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-1946 )

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	0.39	ALOGPS
logP	0.02	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	143.42 m³·mol⁻¹	ChemAxon
Polarizability	60.45 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

398983

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate (NP0241795)

MOL for NP0241795 ((5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D MOL for NP0241795 ((5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D SDF for NP0241795 ((5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D-SDF for NP0241795 ((5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate)

PDB for NP0241795 ((5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D PDB for NP0241795 ((5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate)

SMILES for NP0241795 ((5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate)

INCHI for NP0241795 ((5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate)

Structure for NP0241795 ((5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D Structure for NP0241795 ((5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate)