NP-MRD: Showing NP-Card for (2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate (NP0190498)

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Record Information

Version

2.0

Created at

2022-09-04 07:11:02 UTC

Updated at

2022-09-04 07:11:02 UTC

NP-MRD ID

NP0190498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate

Description

(2S,3R,4R,5S,6S)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1R,2R,4R,5S,6S,10S)-10-{[(1R,2R,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}oxan-4-yl benzoate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate is found in Nuxia oppositifolia. Based on a literature review very few articles have been published on (2S,3R,4R,5S,6S)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1R,2R,4R,5S,6S,10S)-10-{[(1R,2R,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}oxan-4-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209112D          

 45 50  0  0  1  0            999 V2000
    3.2240    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    3.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.9832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9819    1.1604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7249    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2795   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 34 35  1  6  0  0  0
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  5 36  1  0  0  0  0
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 40 45  1  0  0  0  0
M  END

     RDKit          3D

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 35 77  1  0
M  END


  Mrv1652309042209112D          

 45 50  0  0  1  0            999 V2000
    3.2240    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    3.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.9832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9819    1.1604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7249    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4874   -0.4551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2795   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.8271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6907   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -3.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0786   -2.9683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2749   -2.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -3.5389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4666   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -4.3402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0741   -4.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -4.5709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4899   -5.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -4.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2982   -4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -3.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.2564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4684   -1.3174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6509   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.5538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2999    0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1251    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    1.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2471    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.3418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1170    3.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    3.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    3.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    5.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    5.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    4.8100    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  1  0  0  0
 30 29  1  1  0  0  0
  8 30  1  0  0  0  0
 28 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 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
  5 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@@H]3[C@H]3[C@@H]2C=CO[C@H]3O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2CO)[C@H](OC(C)=O)[C@H](OC(=O)C2=CC=CC=C2)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O15/c1-11-17(33)25(43-28(38)13-6-4-3-5-7-13)27(41-12(2)32)30(40-11)45-23-14-8-9-39-29(16(14)24-26(23)42-24)44-22-15(10-31)18(34)19(35)20(36)21(22)37/h3-9,11,14-27,29-31,33-37H,10H2,1-2H3/t11-,14-,15+,16+,17-,18-,19+,20-,21+,22+,23-,24+,25+,26-,27+,29-,30-/m0/s1

> <INCHI_KEY>
HAZGGHZXFZVQDU-IJXQHUDRSA-N

> <FORMULA>
C30H38O15

> <MOLECULAR_WEIGHT>
638.619

> <EXACT_MASS>
638.221070524

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.19329820536633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1R,2R,4R,5S,6S,10S)-10-{[(1R,2R,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}oxan-4-yl benzoate

> <JCHEM_LOGP>
-1.3084223906666654

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.054048833927094

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.477897998486451

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6684065343986516

> <JCHEM_POLAR_SURFACE_AREA>
223.42999999999998

> <JCHEM_REFRACTIVITY>
145.59149999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1R,2R,4R,5S,6S,10S)-10-{[(1R,2R,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}oxan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.018   6.971   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.745   6.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.358   6.774   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.859   4.568   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.586   3.702   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.700   2.166   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.087   1.497   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.200  -0.039   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.510  -0.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.988  -0.419   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.101  -1.484   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.734  -2.980   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.256  -3.411   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.889  -4.906   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002  -5.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.480  -5.541   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.846  -4.045   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.592  -6.606   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.071  -6.175   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.226  -8.102   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.338  -9.167   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.747  -8.532   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.381 -10.028   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.635  -7.467   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.157  -7.898   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.044  -6.833   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.143  -2.345   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.608  -2.459   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.082  -2.251   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.025  -1.034   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.426   1.300   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.040   1.969   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.234   1.103   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.926   3.505   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.461   4.174   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.199   4.371   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.085   5.907   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.698   6.576   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.575   5.710   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.584   8.112   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.803   8.781   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.917  10.317   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.357  11.184   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.744  10.514   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.857   8.979   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   13    9   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   30                                                       
CONECT   30   29    8   28                                                  
CONECT   31    6   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    5   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4R,5S,6S)-3-(Acetyloxy)-5-hydroxy-6-methyl-2-{[(1R,2R,4R,5S,6S,10S)-10-{[(1R,2R,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl]oxy}oxan-4-yl benzoic acid	Generator

Chemical Formula

C₃₀H₃₈O₁₅

Average Mass

638.6190 Da

Monoisotopic Mass

638.22107 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@@H]3[C@H]3[C@@H]2C=CO[C@H]3O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2CO)[C@H](OC(C)=O)[C@H](OC(=O)C2=CC=CC=C2)[C@H]1O

InChI Identifier

InChI=1S/C30H38O15/c1-11-17(33)25(43-28(38)13-6-4-3-5-7-13)27(41-12(2)32)30(40-11)45-23-14-8-9-39-29(16(14)24-26(23)42-24)44-22-15(10-31)18(34)19(35)20(36)21(22)37/h3-9,11,14-27,29-31,33-37H,10H2,1-2H3/t11-,14-,15+,16+,17-,18-,19+,20-,21+,22+,23-,24+,25+,26-,27+,29-,30-/m0/s1

InChI Key

HAZGGHZXFZVQDU-IJXQHUDRSA-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
Nuxia oppositifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Cyclohexanol
Cyclitol or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Benzenoid
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Oxirane
Acetal
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	-1.3	ChemAxon
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	223.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.59 m³·mol⁻¹	ChemAxon
Polarizability	62.19 Å³	ChemAxon
Number of Rings	6	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

162918944

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate (NP0190498)

MOL for NP0190498 ((2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate)

3D MOL for NP0190498 ((2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate)

3D SDF for NP0190498 ((2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate)

3D-SDF for NP0190498 ((2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate)

PDB for NP0190498 ((2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate)

3D PDB for NP0190498 ((2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate)

SMILES for NP0190498 ((2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate)

INCHI for NP0190498 ((2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate)

Structure for NP0190498 ((2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate)

3D Structure for NP0190498 ((2s,3r,4r,5s,6s)-3-(acetyloxy)-5-hydroxy-6-methyl-2-{[(1r,2r,4r,5s,6s,10s)-10-{[(1r,2r,3s,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}oxan-4-yl benzoate)