NP-MRD: Showing NP-Card for {4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate (NP0297538)

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Record Information

Version

1.0

Created at

2022-09-10 07:58:25 UTC

Updated at

2022-09-10 07:58:26 UTC

NP-MRD ID

NP0297538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate

Description

{4,5,9-Trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. {4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate is found in Aloe littoralis. {4,5,9-Trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161522412D          

 49 53  0  0  0  0            999 V2000
    2.7474   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3349   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.7901    0.0000 O   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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 35 48  1  0  0  0  0
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 48 49  2  0  0  0  0
 21 49  1  0  0  0  0
M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
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 37 82  1  1
 38 83  1  0
 39 84  1  6
 40 85  1  0
 27 73  1  0
M  END


  Mrv1533004161522412D          

 49 53  0  0  0  0            999 V2000
    2.7474   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -3.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -1.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -1.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1724   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2976   -4.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3791   -4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6038   -5.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606   -5.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853   -6.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -6.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0926   -6.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493   -7.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678   -6.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -6.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0111   -5.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863   -4.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -4.6480    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  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  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  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  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 35 48  1  0  0  0  0
 25 48  1  0  0  0  0
 48 49  2  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)C(C)C(=O)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(O)(C3OC(CO)C(O)C(O)C3O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O17/c1-11(12(2)47-31-28(43)26(41)23(38)19(9-34)49-31)30(44)46-10-13-6-15-21(17(36)7-13)24(39)20-14(4-3-5-16(20)35)32(15,45)29-27(42)25(40)22(37)18(8-33)48-29/h3-7,11-12,18-19,22-23,25-29,31,33-38,40-43,45H,8-10H2,1-2H3

> <INCHI_KEY>
WSPTZOHIIFSZII-UHFFFAOYSA-N

> <FORMULA>
C32H40O17

> <MOLECULAR_WEIGHT>
696.655

> <EXACT_MASS>
696.226549828

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.99242109554962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.4436452366666663

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.823581619843939

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.161092769667729

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6466655092830527

> <JCHEM_POLAR_SURFACE_AREA>
293.59

> <JCHEM_REFRACTIVITY>
162.0969

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.128 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.438  -8.676   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.668  -7.343   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.128  -7.343   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.358  -6.009   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.818  -6.009   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.048  -4.675   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.128  -4.675   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.358  -3.342   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -4.675   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.438  -3.342   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.438  -6.009   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.978  -6.009   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.438 -11.344   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -12.677   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.978 -11.344   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.748 -12.677   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.748 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.288 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.058  -8.676   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.288  -7.343   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.058  -6.009   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.288  -4.675   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.598  -6.009   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.368  -4.675   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.598  -3.342   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.908  -4.675   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.678  -3.342   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.908  -2.008   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.218  -3.342   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.988  -4.675   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.218  -6.009   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.678  -6.009   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.908  -7.343   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.356  -7.869   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.641  -8.859   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.194  -9.386   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.926 -10.903   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.479 -11.429   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.212 -12.946   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.106 -11.892   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.839 -13.409   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.553 -11.366   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.733 -12.356   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.821  -9.849   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.268  -9.322   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.368  -7.343   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.598  -8.676   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    4   14                                                  
CONECT   14   13                                                            
CONECT   15    2   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   49                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   48                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35                                                  
CONECT   35   34   36   37   48                                             
CONECT   36   35                                                            
CONECT   37   35   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
CONECT   48   35   25   49                                                  
CONECT   49   48   21                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
{4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoic acid	Generator

Chemical Formula

C₃₂H₄₀O₁₇

Average Mass

696.6550 Da

Monoisotopic Mass

696.22655 Da

IUPAC Name

{4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate

Traditional Name

{4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate

CAS Registry Number

Not Available

SMILES

CC(OC1OC(CO)C(O)C(O)C1O)C(C)C(=O)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(O)(C3OC(CO)C(O)C(O)C3O)C2=C1

InChI Identifier

InChI=1S/C32H40O17/c1-11(12(2)47-31-28(43)26(41)23(38)19(9-34)49-31)30(44)46-10-13-6-15-21(17(36)7-13)24(39)20-14(4-3-5-16(20)35)32(15,45)29-27(42)25(40)22(37)18(8-33)48-29/h3-7,11-12,18-19,22-23,25-29,31,33-38,40-43,45H,8-10H2,1-2H3

InChI Key

WSPTZOHIIFSZII-UHFFFAOYSA-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
Aloe littoralis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Anthracene
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Sugar acid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Hydrocarbon derivative
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	-0.54	ALOGPS
logP	-1.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.16	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	293.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.1 m³·mol⁻¹	ChemAxon
Polarizability	67.99 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate (NP0297538)

MOL for NP0297538 ({4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate)

3D MOL for NP0297538 ({4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate)

3D SDF for NP0297538 ({4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate)

3D-SDF for NP0297538 ({4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate)

PDB for NP0297538 ({4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate)

3D PDB for NP0297538 ({4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate)

SMILES for NP0297538 ({4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate)

INCHI for NP0297538 ({4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate)

Structure for NP0297538 ({4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate)

3D Structure for NP0297538 ({4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate)