Np mrd loader

Showing NP-Card for Ajugose (NP0050638)

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Record Information
Version2.0
Created at2022-04-27 22:00:01 UTC
Updated at2022-04-27 22:00:02 UTC
NP-MRD IDNP0050638
Secondary Accession NumbersNone
Natural Product Identification
Common NameAjugose
Description(2S,3R,4S,5R,6S)-2-{[(2R,3R,4S,5S,6S)-6-{[(2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Ajugose is found in Ajuga nipponensis, Verbascum thapsiforme , Vicia sativa and Vigna mungo. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6S)-2-{[(2R,3R,4S,5S,6S)-6-{[(2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050638 (Ajugose)


  Mrv1652304282200002D          

 67 72  0  0  1  0            999 V2000
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M  END
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3D MOL for NP0050638 (Ajugose)

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3D SDF for NP0050638 (Ajugose)

  Mrv1652304282200002D          

 67 72  0  0  1  0            999 V2000
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 47 48  1  0  0  0  0
 44 49  1  6  0  0  0
 43 50  1  6  0  0  0
 42 51  1  6  0  0  0
 51 52  1  0  0  0  0
 38 53  1  1  0  0  0
 37 54  1  6  0  0  0
 36 55  1  1  0  0  0
 30 56  1  6  0  0  0
 29 57  1  6  0  0  0
 28 58  1  6  0  0  0
 22 59  1  6  0  0  0
 21 60  1  1  0  0  0
 20 61  1  1  0  0  0
 14 62  1  6  0  0  0
 13 63  1  6  0  0  0
 12 64  1  6  0  0  0
  3 65  1  1  0  0  0
  2 66  1  6  0  0  0
  1 67  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0050638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO[C@H]5O[C@H](CO[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1

> <INCHI_KEY>
NCIHJQNXRKJRMJ-GYBSYGTJSA-N

> <FORMULA>
C36H62O31

> <MOLECULAR_WEIGHT>
990.861

> <EXACT_MASS>
990.327505216

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
92.8877371880607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-2-{[(2R,3R,4S,5S,6S)-6-{[(2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-11.612177546333335

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.906268716237433

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.5219047714334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678700628633343

> <JCHEM_POLAR_SURFACE_AREA>
506.1300000000002

> <JCHEM_REFRACTIVITY>
198.42730000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6S)-2-{[(2R,3R,4S,5S,6S)-6-{[(2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050638 (Ajugose)
Download
PDB for NP0050638 (Ajugose)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.736 -24.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.229 -24.623   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.199 -23.478   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.675 -22.014   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.181 -21.694   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.212 -22.838   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.718 -22.518   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.748 -23.662   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.644 -20.869   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.120 -19.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.090 -18.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.583 -18.580   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.447 -17.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.029 -15.971   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.535 -15.651   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.566 -16.796   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.011 -14.187   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.981 -13.042   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.457 -11.578   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.963 -11.257   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.439  -9.793   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.408  -8.648   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.902  -8.968   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.426 -10.433   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.128  -7.824   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.347  -6.359   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.683  -5.215   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.189  -5.535   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.220  -4.391   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.744  -2.926   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.238  -2.606   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.207  -3.750   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.762  -1.141   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.745  -0.821   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.220   0.644   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.190   1.788   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.666   3.253   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.172   3.573   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.203   2.428   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.727   0.964   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.709   2.749   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.740   1.604   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.985   0.699   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.510  -0.766   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.970  -0.766   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.494   0.699   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.064  -2.012   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.533  -1.851   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.415  -2.012   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.450   1.175   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.770   2.749   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.276   2.428   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.648   5.037   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.365   4.397   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.316   1.468   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.774  -1.782   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -4.726  -4.711   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.665  -7.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.884  -7.184   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.945  -9.473   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.993 -12.402   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.002 -14.827   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.953 -17.756   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.108 -20.045   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.693 -23.799   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       3.754 -26.088   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.766 -25.447   0.000  0.00  0.00           O+0
CONECT    1    2    6   67                                                  
CONECT    2    1    3   66                                                  
CONECT    3    2    4   65                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   64                                                  
CONECT   13   12   14   63                                                  
CONECT   14   13   15   62                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   22   60                                                  
CONECT   22   21   23   59                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   58                                                  
CONECT   29   28   30   57                                                  
CONECT   30   29   31   56                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   55                                                  
CONECT   37   36   38   54                                                  
CONECT   38   37   39   53                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42                                                       
CONECT   42   41   43   46   51                                             
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   42                                                       
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   44                                                            
CONECT   50   43                                                            
CONECT   51   42   52                                                       
CONECT   52   51                                                            
CONECT   53   38                                                            
CONECT   54   37                                                            
CONECT   55   36                                                            
CONECT   56   30                                                            
CONECT   57   29                                                            
CONECT   58   28                                                            
CONECT   59   22                                                            
CONECT   60   21                                                            
CONECT   61   20                                                            
CONECT   62   14                                                            
CONECT   63   13                                                            
CONECT   64   12                                                            
CONECT   65    3                                                            
CONECT   66    2                                                            
CONECT   67    1                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

Download
3D PDB for NP0050638 (Ajugose)
Download
SMILES for NP0050638 (Ajugose)
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO[C@H]5O[C@H](CO[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
Download
INCHI for NP0050638 (Ajugose)
InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC36H62O31
Average Mass990.8610 Da
Monoisotopic Mass990.32751 Da
IUPAC Name(2S,3R,4S,5R,6S)-2-{[(2R,3R,4S,5S,6S)-6-{[(2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5R,6S)-2-{[(2R,3R,4S,5S,6S)-6-{[(2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO[C@H]5O[C@H](CO[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1
InChI KeyNCIHJQNXRKJRMJ-GYBSYGTJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ajuga nipponensisPlant
Verbascum thapsiformePlant
Vicia sativaPlant
Vigna mungoLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentOligosaccharides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • C-glycosyl compound
    • 

  • Ketal
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.6ALOGPS
logP-12ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)11.52ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area506.13 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity198.43 m³·mol⁻¹ChemAxon
Polarizability92.89 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound159740003  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available