NP-MRD: Showing NP-Card for 5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione (NP0244550)

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Record Information

Version

2.0

Created at

2022-09-07 05:22:13 UTC

Updated at

2022-09-07 05:22:13 UTC

NP-MRD ID

NP0244550

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione

Description

5-[(2R,4R,5S,6R)-4-[(1R)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]Trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]Hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione is found in Castanea crenata. Based on a literature review very few articles have been published on 5-[(2R,4R,5S,6R)-4-[(1R)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]Trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]Hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207222D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072207222D          

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    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927    1.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 12  1  1  0  0  0
  4 13  1  0  0  0  0
 13 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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  2  0  0  0  0
 27 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  2  0  0  0  0
 31 43  1  0  0  0  0
 21 44  2  0  0  0  0
 14 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H](O)[C@H]1O[C@H]2[C@H](OC(=O)C3=C(C(O)=C(O)C(O)=C23)C2=C(O)C(O)=C3OC(=O)C4=CC(O)=C(O)C5=C4C3=C2C(=O)O5)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H18O17/c28-2-5(30)20-19(37)24-23(41-20)12-11(27(40)44-24)8(14(32)17(35)16(12)34)7-10-9-6-3(25(38)42-22(9)18(36)15(7)33)1-4(29)13(31)21(6)43-26(10)39/h1,5,19-20,23-24,28-37H,2H2/t5-,19+,20-,23-,24-/m1/s1

> <INCHI_KEY>
ORHDVCFHUVVLAU-XDWXEFHKSA-N

> <FORMULA>
C27H18O17

> <MOLECULAR_WEIGHT>
614.424

> <EXACT_MASS>
614.05439912

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
55.68488617030181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2R,4R,5S,6R)-4-[(1R)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <JCHEM_LOGP>
0.6171849426666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.044709076803524

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.276465285643367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.668891780882464

> <JCHEM_POLAR_SURFACE_AREA>
290.42999999999995

> <JCHEM_REFRACTIVITY>
138.56879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,4R,5S,6R)-4-[(1R)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.137  -0.206   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.677  -0.206   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.447   1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.954   1.448   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.098   0.417   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.115   2.979   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.448   3.749   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.782   2.979   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.448   5.289   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.115   6.059   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.708   3.605   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.677   2.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.137   2.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.367   3.795   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.137   5.128   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.827   3.795   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.057   5.128   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.057   2.461   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.517   2.461   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.827   1.127   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.073  -2.445   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.827  -4.207   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.747  -4.207   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.207  -4.207   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.437  -5.541   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.127   1.127   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.207   1.127   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.747   1.127   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.586   2.659   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.367   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13                                                       
CONECT   13   12    4   14                                                  
CONECT   14   13   15   44                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   44                                                  
CONECT   22   21   23   41                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   22   42                                                  
CONECT   42   41   27   43                                                  
CONECT   43   42   37   31                                                  
CONECT   44   21   14    2                                                  
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₁₈O₁₇

Average Mass

614.4240 Da

Monoisotopic Mass

614.05440 Da

IUPAC Name

5-[(2R,4R,5S,6R)-4-[(1R)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@@H](O)[C@H]1O[C@H]2[C@H](OC(=O)C3=C(C(O)=C(O)C(O)=C23)C2=C(O)C(O)=C3OC(=O)C4=CC(O)=C(O)C5=C4C3=C2C(=O)O5)[C@H]1O

InChI Identifier

InChI=1S/C27H18O17/c28-2-5(30)20-19(37)24-23(41-20)12-11(27(40)44-24)8(14(32)17(35)16(12)34)7-10-9-6-3(25(38)42-22(9)18(36)15(7)33)1-4(29)13(31)21(6)43-26(10)39/h1,5,19-20,23-24,28-37H,2H2/t5-,19+,20-,23-,24-/m1/s1

InChI Key

ORHDVCFHUVVLAU-XDWXEFHKSA-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
Castanea crenata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Biphenol
7,8-dihydroxycoumarin
Gallic acid or derivatives
Isocoumarin
Coumarin
Benzopyran
Isochromane
1-benzopyran
2-benzopyran
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Oxolane
Heteroaromatic compound
1,2-diol
Carboxylic acid ester
Secondary alcohol
Lactone
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
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	0.62	ChemAxon
pKa (Strongest Acidic)	5.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	290.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.57 m³·mol⁻¹	ChemAxon
Polarizability	55.68 Å³	ChemAxon
Number of Rings	7	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

8969168

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10793860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione (NP0244550)

MOL for NP0244550 (5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione)

3D MOL for NP0244550 (5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione)

3D SDF for NP0244550 (5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione)

3D-SDF for NP0244550 (5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione)

PDB for NP0244550 (5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione)

3D PDB for NP0244550 (5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione)

SMILES for NP0244550 (5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione)

INCHI for NP0244550 (5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione)

Structure for NP0244550 (5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione)

3D Structure for NP0244550 (5-[(2r,4r,5s,6r)-4-[(1r)-1,2-dihydroxyethyl]-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione)