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-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate (NP0261448)

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Record Information

Version

2.0

Created at

2022-09-08 03:53:49 UTC

Updated at

2022-09-08 03:53:49 UTC

NP-MRD ID

NP0261448

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-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-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-[(1S,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-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-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate is found in Mitrephora thorelii. 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-[(1S,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]Octan-8-yl]-3-methylpenta-2,4-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205532D          

 42 45  0  0  1  0            999 V2000
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  3 40  1  0  0  0  0
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 41 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082205532D          

 42 45  0  0  1  0            999 V2000
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    2.7994   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -4.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3491    0.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8920    1.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2350    0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377   -3.0395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7087   -2.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504   -2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3342   -2.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794   -3.5311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3922   -3.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9211   -4.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339   -3.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177   -3.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2628   -4.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0756   -4.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6046   -5.0059    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  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  1  0  0  0
  5 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261448

> <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)CO[C@@]3(C)C[C@@H](O)C4)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O13/c1-15(6-7-29(36)27(2)11-16(30)12-28(29,3)40-14-27)8-21(32)39-13-20-22(33)23(34)24(35)26(42-20)41-17-9-18(31)25(38-5)19(10-17)37-4/h6-10,16,20,22-24,26,30-31,33-36H,11-14H2,1-5H3/b7-6+,15-8+/t16-,20+,22+,23-,24+,26+,27-,28-,29-/m0/s1

> <INCHI_KEY>
VIWWCFGTUPTWQL-HDAIFVQGSA-N

> <FORMULA>
C29H40O13

> <MOLECULAR_WEIGHT>
596.626

> <EXACT_MASS>
596.246891348

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.55857488809309

> <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-[(1S,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate

> <JCHEM_LOGP>
0.18300294733333444

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.12276562028521

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86645449821882

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7397165799455063

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999998

> <JCHEM_REFRACTIVITY>
146.60229999999999

> <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-[(1S,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-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      19.265 -10.790   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.748 -11.054   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.761  -9.873   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.244 -10.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.256  -8.955   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.739  -9.219   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.752  -8.037   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.235  -8.302   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.247  -7.120   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.730  -7.384   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.743  -6.202   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.225  -6.466   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.696  -7.912   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.238  -5.285   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.768  -3.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.285  -3.574   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.780  -2.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.376  -1.031   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.602  -0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.385   0.927   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.170   1.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.665   3.256   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.966   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.966  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.170  -1.730   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.549  -3.234   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.671  -1.388   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.339  -0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.039   0.185   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.671   1.387   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.777  -5.674   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.790  -4.492   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.294  -5.410   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.824  -3.964   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.282  -6.591   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.799  -6.327   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.786  -7.509   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.303  -7.245   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.833  -5.799   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.291  -8.427   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.808  -8.162   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      19.795  -9.344   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   35                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   31                                                  
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   25                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   30                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21                                                       
CONECT   31    9   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    7   36                                                  
CONECT   36   35                                                            
CONECT   37    5   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    3   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    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-[(1S,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid	Generator

Chemical Formula

C₂₉H₄₀O₁₃

Average Mass

596.6260 Da

Monoisotopic Mass

596.24689 Da

IUPAC Name

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

Traditional Name

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

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)CO[C@@]3(C)C[C@@H](O)C4)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1OC

InChI Identifier

InChI=1S/C29H40O13/c1-15(6-7-29(36)27(2)11-16(30)12-28(29,3)40-14-27)8-21(32)39-13-20-22(33)23(34)24(35)26(42-20)41-17-9-18(31)25(38-5)19(10-17)37-4/h6-10,16,20,22-24,26,30-31,33-36H,11-14H2,1-5H3/b7-6+,15-8+/t16-,20+,22+,23-,24+,26+,27-,28-,29-/m0/s1

InChI Key

VIWWCFGTUPTWQL-HDAIFVQGSA-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
Mitrephora thorelii	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
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
Oxepane
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	0.18	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	193.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	146.6 m³·mol⁻¹	ChemAxon
Polarizability	60.56 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

163195526

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-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate (NP0261448)

MOL for NP0261448 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

3D MOL for NP0261448 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

3D SDF for NP0261448 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

3D-SDF for NP0261448 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

PDB for NP0261448 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

3D PDB for NP0261448 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

SMILES for NP0261448 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

INCHI for NP0261448 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

Structure for NP0261448 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)

3D Structure for NP0261448 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2e,4e)-5-[(1s,3s,5s,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate)