NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate (NP0262833)

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Record Information

Version

2.0

Created at

2022-09-08 05:49:42 UTC

Updated at

2022-09-08 05:49:42 UTC

NP-MRD ID

NP0262833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate

Description

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2E,4E)-5-[(1R,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]Octan-8-yl]-3-methylpenta-2,4-dienoate belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate is found in Litsea glutinosa. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2E,4E)-5-[(1R,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]Octan-8-yl]-3-methylpenta-2,4-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082207492D          

 43 46  0  0  1  0            999 V2000
   10.7850    0.3678    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


  Mrv1652309082207492D          

 43 46  0  0  1  0            999 V2000
   10.7850    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2547   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -2.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4012    1.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4658   -0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    0.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9188    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    1.7427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5827    2.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    1.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -0.2037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2457    0.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    0.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4348    1.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4254    0.1394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0200    0.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8126    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4071    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090    1.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1997    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7943    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5869    1.1687    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
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 21 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  1  0  0  0
  5 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O[C@@H]2O[C@H](COC(=O)\C=C(/C)\C=C\[C@@]3(O)[C@]4(C)C[C@@H](O)C[C@@]3(C)C(=O)O4)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O14/c1-14(6-7-29(37)27(2)11-15(30)12-28(29,3)43-26(27)36)8-20(32)40-13-19-21(33)22(34)23(35)25(42-19)41-16-9-17(31)24(39-5)18(10-16)38-4/h6-10,15,19,21-23,25,30-31,33-35,37H,11-13H2,1-5H3/b7-6+,14-8+/t15-,19+,21+,22-,23+,25+,27-,28-,29-/m0/s1

> <INCHI_KEY>
FPVSLOSXBHPOTE-UVIDNTCGSA-N

> <FORMULA>
C29H38O14

> <MOLECULAR_WEIGHT>
610.609

> <EXACT_MASS>
610.226155904

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.58325482280061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2E,4E)-5-[(1R,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate

> <JCHEM_LOGP>
0.15823425533333327

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.078916050644164

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.866197034223768

> <JCHEM_PKA_STRONGEST_BASIC>
-2.747854356267295

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
146.5627

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2E,4E)-5-[(1R,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      20.132   0.687   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.022  -0.381   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.543   0.046   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.433  -1.021   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.953  -0.594   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.843  -1.662   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.364  -1.235   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.254  -2.302   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.775  -1.875   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.665  -2.943   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.185  -2.516   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.075  -3.583   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.445  -5.078   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.596  -3.156   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.226  -1.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.336  -0.593   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.747  -1.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.323   0.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.134   1.523   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.616   1.979   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.567  -0.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.869  -1.741   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.068   0.135   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.736   1.523   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.448   1.612   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.068   2.910   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.567   3.253   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.088   4.800   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.363   2.293   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.148   3.013   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.363   0.753   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.405  -0.380   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.925   0.047   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.515   0.688   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.145   2.182   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.994   0.260   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.104   1.328   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.584   0.901   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.693   1.968   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.324   3.463   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.173   1.541   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.283   2.609   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.762   2.182   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   36                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   31                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   19   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   21                                                       
CONECT   32    9   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    7   37                                                  
CONECT   37   36                                                            
CONECT   38    5   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    3   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2E,4E)-5-[(1R,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid	Generator

Chemical Formula

C₂₉H₃₈O₁₄

Average Mass

610.6090 Da

Monoisotopic Mass

610.22616 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(O[C@@H]2O[C@H](COC(=O)\C=C(/C)\C=C\[C@@]3(O)[C@]4(C)C[C@@H](O)C[C@@]3(C)C(=O)O4)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1OC

InChI Identifier

InChI=1S/C29H38O14/c1-14(6-7-29(37)27(2)11-15(30)12-28(29,3)43-26(27)36)8-20(32)40-13-19-21(33)22(34)23(35)25(42-19)41-16-9-17(31)24(39-5)18(10-16)38-4/h6-10,15,19,21-23,25,30-31,33-35,37H,11-13H2,1-5H3/b7-6+,14-8+/t15-,19+,21+,22-,23+,25+,27-,28-,29-/m0/s1

InChI Key

FPVSLOSXBHPOTE-UVIDNTCGSA-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
Litsea glutinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Abscisic acids and derivatives

Alternative Parents

Substituents

Abscisic acid
Saccharolipid
Terpene lactone
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Phenoxy compound
Anisole
Caprolactone
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Oxepane
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Oxane
Fatty acyl
Benzenoid
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Ether
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	0.16	ChemAxon
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	146.56 m³·mol⁻¹	ChemAxon
Polarizability	60.58 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

163195053

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,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate (NP0262833)

MOL for NP0262833 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

3D MOL for NP0262833 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

3D SDF for NP0262833 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

3D-SDF for NP0262833 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

PDB for NP0262833 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

3D PDB for NP0262833 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

SMILES for NP0262833 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

INCHI for NP0262833 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

Structure for NP0262833 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

3D Structure for NP0262833 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1r,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)