NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol (NP0296644)

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Record Information

Version

2.0

Created at

2022-09-10 06:21:00 UTC

Updated at

2022-09-10 06:21:00 UTC

NP-MRD ID

NP0296644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol

Description

2-[(2E,5E,7E)-10-[(2R,3R,4S,5S,6R)-2-[(E)-but-2-en-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxy-3-methyldeca-2,5,7-trienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one, also known as glucopiericidin a or piericidin a(1)-10-O-beta-D-glucoside, belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol is found in Streptomyces pactum. Based on a literature review very few articles have been published on 2-[(2E,5E,7E)-10-[(2R,3R,4S,5S,6R)-2-[(E)-but-2-en-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxy-3-methyldeca-2,5,7-trienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102208212D          

 41 42  0  0  1  0            999 V2000
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 39 40  1  6  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309102208212D          

 41 42  0  0  1  0            999 V2000
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    6.1821    3.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643    3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535    5.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660    5.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7482    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963    5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8088    5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391    4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1515    4.8618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6818    4.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4943    4.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0246    3.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3997    3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9300    2.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6478    2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5872    3.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3050    2.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569    3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2444    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750   -0.1930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3895   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -1.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605   -0.6055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -0.1930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5316   -0.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    0.6320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4216    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089    1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0296644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(O)=C(C)C(C\C=C(/C)C\C=C\C=C\CCO[C@@]2(O[C@H](CO)[C@@](C)(O)[C@H](O)[C@@]2(C)O)C(\C)=C\C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C31H47NO9/c1-9-21(3)31(30(6,37)28(35)29(5,36)24(19-33)41-31)40-18-14-12-10-11-13-15-20(2)16-17-23-22(4)25(34)26(38-7)27(32-23)39-8/h9-13,16,24,28,33,35-37H,14-15,17-19H2,1-8H3,(H,32,34)/b12-10+,13-11+,20-16+,21-9+/t24-,28+,29-,30-,31-/m1/s1

> <INCHI_KEY>
MCBNRDVDSRLJAF-ZFQBWYSASA-N

> <FORMULA>
C31H47NO9

> <MOLECULAR_WEIGHT>
577.715

> <EXACT_MASS>
577.325082097

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.88184637863285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2E)-but-2-en-2-yl]-2-{[(3E,5E,8E)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol

> <JCHEM_LOGP>
3.7397882269999974

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.967346646678058

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.866870511350669

> <JCHEM_PKA_STRONGEST_BASIC>
1.9352439913555992

> <JCHEM_POLAR_SURFACE_AREA>
150.96

> <JCHEM_REFRACTIVITY>
160.66550000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2E)-but-2-en-2-yl]-2-{[(3E,5E,8E)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      16.489   4.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.500   2.862   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.983   3.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.456   4.577   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.993   1.950   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.003   3.129   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.530   4.577   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.540   5.756   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.067   7.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.583   7.471   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.110   8.918   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.627   9.185   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.153  10.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.670  10.900   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.197  12.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.660   9.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.176   9.988   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.166   8.808   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      22.683   9.075   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      23.673   7.896   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.189   8.163   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.179   6.983   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.146   6.448   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      24.136   5.269   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      23.609   3.822   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.629   6.181   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.103   4.734   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.640   7.361   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.123   7.093   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.327   1.180   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.327  -0.360   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.660  -1.130   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.660  -2.670   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.993  -1.130   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.983  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.659  -0.360   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.326  -1.130   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.659   1.180   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.120   1.233   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.843   2.486   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   30   39                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   18   29                                                  
CONECT   29   28                                                            
CONECT   30    5   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    5   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Value	Source
Glucopiericidin a	MeSH
Piericidin a(1)-10-O-beta-D-glucoside	MeSH

Chemical Formula

C₃₁H₄₇NO₉

Average Mass

577.7150 Da

Monoisotopic Mass

577.32508 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-[(2E)-but-2-en-2-yl]-2-{[(3E,5E,8E)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-[(2E)-but-2-en-2-yl]-2-{[(3E,5E,8E)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(O)=C(C)C(C\C=C(/C)C\C=C\C=C\CCO[C@@]2(O[C@H](CO)[C@@](C)(O)[C@H](O)[C@@]2(C)O)C(\C)=C\C)=N1

InChI Identifier

InChI=1S/C31H47NO9/c1-9-21(3)31(30(6,37)28(35)29(5,36)24(19-33)41-31)40-18-14-12-10-11-13-15-20(2)16-17-23-22(4)25(34)26(38-7)27(32-23)39-8/h9-13,16,24,28,33,35-37H,14-15,17-19H2,1-8H3,(H,32,34)/b12-10+,13-11+,20-16+,21-9+/t24-,28+,29-,30-,31-/m1/s1

InChI Key

MCBNRDVDSRLJAF-ZFQBWYSASA-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
Streptomyces pactum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
Alkyl aryl ether
Ketal
Dihydropyridine
Methylpyridine
Hydropyridine
Monosaccharide
Oxane
Pyridine
Vinylogous amide
Tertiary alcohol
Vinylogous ester
Heteroaromatic compound
Cyclic ketone
Secondary alcohol
Oxacycle
Azacycle
Polyol
Organoheterocyclic compound
Ether
Acetal
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
Primary alcohol
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	3.74	ChemAxon
pKa (Strongest Acidic)	10.87	ChemAxon
pKa (Strongest Basic)	1.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	150.96 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	160.67 m³·mol⁻¹	ChemAxon
Polarizability	63.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

4945060

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol (NP0296644)

MOL for NP0296644 ((2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol)

3D MOL for NP0296644 ((2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol)

3D SDF for NP0296644 ((2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol)

3D-SDF for NP0296644 ((2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol)

PDB for NP0296644 ((2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol)

3D PDB for NP0296644 ((2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol)

SMILES for NP0296644 ((2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol)

INCHI for NP0296644 ((2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol)

Structure for NP0296644 ((2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol)

3D Structure for NP0296644 ((2r,3r,4s,5s,6r)-2-[(2e)-but-2-en-2-yl]-2-{[(3e,5e,8e)-10-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-8-methyldeca-3,5,8-trien-1-yl]oxy}-6-(hydroxymethyl)-3,5-dimethyloxane-3,4,5-triol)