NP-MRD: Showing NP-Card for N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid (NP0334028)

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Record Information

Version

2.0

Created at

2024-09-09 21:44:22 UTC

Updated at

2024-09-09 21:44:22 UTC

NP-MRD ID

NP0334028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid

Description

Constituent of the seedlings of Vicia faba. N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid is found in pulses.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920402D          

 40 42  0  0  1  0            999 V2000
   -4.7689    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894    5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    5.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    5.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    4.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    4.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195    4.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400    4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    3.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2906    1.4633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8550    3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    0.7958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9852    0.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6497    1.6357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4261    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    2.3032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8971    3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    4.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115    3.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4467    0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    4.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    2.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    0.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292    1.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    2.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    2.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    3.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    3.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262    0.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    0.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702    1.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    0.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    2.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  1  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  1  0  0  0  0
 20  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20 19  1  0  0  0  0
 10 21  1  6  0  0  0
 21 12  2  0  0  0  0
 22  9  1  0  0  0  0
 22 19  2  0  0  0  0
 23  7  1  0  0  0  0
 12 24  1  4  0  0  0
 25 13  2  0  0  0  0
 26 13  1  0  0  0  0
 14 27  1  6  0  0  0
 15 28  1  6  0  0  0
 16 29  1  6  0  0  0
 30 17  2  0  0  0  0
 31 17  1  0  0  0  0
 32 19  1  0  0  0  0
 33 11  1  0  0  0  0
 33 18  1  0  0  0  0
 18 34  1  1  0  0  0
 34 20  1  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
 14 37  1  1  0  0  0
 15 38  1  6  0  0  0
 16 39  1  1  0  0  0
 18 40  1  6  0  0  0
M  END


  Mrv1652305221920402D          

 40 42  0  0  1  0            999 V2000
   -4.7689    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894    5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    5.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    5.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    4.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    4.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195    4.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400    4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    3.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2906    1.4633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8550    3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    0.7958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9852    0.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6497    1.6357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4261    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    2.3032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8971    3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    4.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115    3.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4467    0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    4.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    2.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    0.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292    1.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    2.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    2.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    3.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    3.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262    0.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    0.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702    1.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    0.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    2.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  1  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  1  0  0  0  0
 20  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20 19  1  0  0  0  0
 10 21  1  6  0  0  0
 21 12  2  0  0  0  0
 22  9  1  0  0  0  0
 22 19  2  0  0  0  0
 23  7  1  0  0  0  0
 12 24  1  4  0  0  0
 25 13  2  0  0  0  0
 26 13  1  0  0  0  0
 14 27  1  6  0  0  0
 15 28  1  6  0  0  0
 16 29  1  6  0  0  0
 30 17  2  0  0  0  0
 31 17  1  0  0  0  0
 32 19  1  0  0  0  0
 33 11  1  0  0  0  0
 33 18  1  0  0  0  0
 18 34  1  1  0  0  0
 34 20  1  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
 14 37  1  1  0  0  0
 15 38  1  6  0  0  0
 16 39  1  1  0  0  0
 18 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](CC(O)=O)(N=C(O)CC1(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C(O)=NC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)/t10-,11+,14+,15-,16+,18-,20?/m0/s1

> <INCHI_KEY>
ANAVISFXAGVRIA-VSHICFTDSA-N

> <FORMULA>
C20H24N2O12

> <MOLECULAR_WEIGHT>
484.4108

> <EXACT_MASS>
484.132924242

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.44468952287483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[1-hydroxy-2-(2-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-indol-3-yl)ethylidene]amino}butanedioic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-1.254260053333333

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.328156006525519

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2468696474175474

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483784960436765

> <JCHEM_POLAR_SURFACE_AREA>
239.15999999999994

> <JCHEM_REFRACTIVITY>
108.69469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[1-hydroxy-2-(2-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}indol-3-yl)ethylidene]amino}butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -8.902  11.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.433  10.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.997   9.766   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.060   9.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.328   7.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.663   7.722   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.407   2.570   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.623   8.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.155   8.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.662   6.952   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.876   2.731   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.329   6.952   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.005   6.952   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.971   1.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.439   1.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.813   3.053   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.662   5.412   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.718   4.299   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.141   5.922   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.997   6.952   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.996   7.722   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0     -10.475   6.692   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0     -12.034   1.164   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.329   5.412   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.339   7.722   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.005   5.412   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.597   0.079   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.534   0.401   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.281   3.214   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.328   4.642   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.996   4.642   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.911   4.588   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.249   4.138   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.092   5.706   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      -1.328   6.182   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0     -10.502   1.325   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.065   0.240   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.344   2.892   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.908   1.807   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.186   4.460   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2    9                                                       
CONECT    5   10   13                                                       
CONECT    6   12   20                                                       
CONECT    7   11   23                                                       
CONECT    8    3    9   20                                                  
CONECT    9    4    8   22                                                  
CONECT   10    5   17   21   35                                             
CONECT   11    7   14   33   36                                             
CONECT   12    6   21   24                                                  
CONECT   13    5   25   26                                                  
CONECT   14   11   15   27   37                                             
CONECT   15   14   16   28   38                                             
CONECT   16   15   18   29   39                                             
CONECT   17   10   30   31                                                  
CONECT   18   16   33   34   40                                             
CONECT   19   20   22   32                                                  
CONECT   20    6    8   19   34                                             
CONECT   21   10   12                                                       
CONECT   22    9   19                                                       
CONECT   23    7                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   17                                                            
CONECT   32   19                                                            
CONECT   33   11   18                                                       
CONECT   34   18   20                                                       
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   18                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Value	Source
N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartate	Generator

Chemical Formula

C₂₀H₂₄N₂O₁₂

Average Mass

484.4108 Da

Monoisotopic Mass

484.13292 Da

IUPAC Name

(2S)-2-{[1-hydroxy-2-(2-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-indol-3-yl)ethylidene]amino}butanedioic acid

Traditional Name

(2S)-2-{[1-hydroxy-2-(2-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}indol-3-yl)ethylidene]amino}butanedioic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CC(O)=O)(N=C(O)CC1(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C(O)=NC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)/t10-,11+,14+,15-,16+,18-,20?/m0/s1

InChI Key

ANAVISFXAGVRIA-VSHICFTDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aconitic acid (CHEBI:32805 )

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	-1.4	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.25	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	239.16 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	108.69 m³·mol⁻¹	ChemAxon
Polarizability	43.44 Å³	ChemAxon
Number of Rings	3	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

FDB018985

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

11386155

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid (NP0334028)

MOL for NP0334028 (N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid)

3D MOL for NP0334028 (N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid)

3D SDF for NP0334028 (N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid)

3D-SDF for NP0334028 (N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid)

PDB for NP0334028 (N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid)

3D PDB for NP0334028 (N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid)

SMILES for NP0334028 (N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid)

INCHI for NP0334028 (N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid)

Structure for NP0334028 (N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid)

3D Structure for NP0334028 (N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid)