NP-MRD: Showing NP-Card for (2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate (NP0190401)

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Record Information

Version

2.0

Created at

2022-09-04 07:03:52 UTC

Updated at

2022-09-04 07:03:52 UTC

NP-MRD ID

NP0190401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate

Description

(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5R,6R,7R)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylate belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. (2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate is found in Podophyllum peltatum. Based on a literature review very few articles have been published on (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5R,6R,7R)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209032D          

 41 45  0  0  1  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042209032D          

 41 45  0  0  1  0            999 V2000
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   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  9 34  1  0  0  0  0
  5 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1OC)[C@H]1[C@H]([C@H](CO)CC2=CC3=C(OCO3)C=C12)C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O13/c1-35-18-6-13(7-19(36-2)26(18)37-3)21-15-8-17-16(38-11-39-17)5-12(15)4-14(9-29)22(21)27(34)41-28-25(33)24(32)23(31)20(10-30)40-28/h5-8,14,20-25,28-33H,4,9-11H2,1-3H3/t14-,20-,21+,22-,23-,24+,25-,28+/m0/s1

> <INCHI_KEY>
YXGILNLKRINVIC-GBPVCVDZSA-N

> <FORMULA>
C28H34O13

> <MOLECULAR_WEIGHT>
578.567

> <EXACT_MASS>
578.199941155

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.51039801171516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5R,6R,7R)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylate

> <JCHEM_LOGP>
-0.12048660866666575

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.192329435988736

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19589874546932

> <JCHEM_PKA_STRONGEST_BASIC>
-2.611069060594545

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999998

> <JCHEM_REFRACTIVITY>
138.4117

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5R,6R,7R)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.133  -2.786   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   34                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14    6   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   10   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    9                                                       
CONECT   35    5   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36    3   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (5R,6R,7R)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-D][1,3]dioxole-6-carboxylic acid	Generator

Chemical Formula

C₂₈H₃₄O₁₃

Average Mass

578.5670 Da

Monoisotopic Mass

578.19994 Da

IUPAC Name

(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5R,6R,7R)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylate

Traditional Name

(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5R,6R,7R)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)[C@H]1[C@H]([C@H](CO)CC2=CC3=C(OCO3)C=C12)C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C28H34O13/c1-35-18-6-13(7-19(36-2)26(18)37-3)21-15-8-17-16(38-11-39-17)5-12(15)4-14(9-29)22(21)27(34)41-28-25(33)24(32)23(31)20(10-30)40-28/h5-8,14,20-25,28-33H,4,9-11H2,1-3H3/t14-,20-,21+,22-,23-,24+,25-,28+/m0/s1

InChI Key

YXGILNLKRINVIC-GBPVCVDZSA-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
Podophyllum peltatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Hexose monosaccharide
Tetralin
Benzodioxole
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Polyol
Carboxylic acid derivative
Oxacycle
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-0.12	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	138.41 m³·mol⁻¹	ChemAxon
Polarizability	57.51 Å³	ChemAxon
Number of Rings	5	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

162987245

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate (NP0190401)

MOL for NP0190401 ((2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate)

3D MOL for NP0190401 ((2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate)

3D SDF for NP0190401 ((2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate)

3D-SDF for NP0190401 ((2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate)

PDB for NP0190401 ((2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate)

3D PDB for NP0190401 ((2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate)

SMILES for NP0190401 ((2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate)

INCHI for NP0190401 ((2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate)

Structure for NP0190401 ((2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate)

3D Structure for NP0190401 ((2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate)