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Showing NP-Card for 2-Decarboxyphyllocactin (NP0335934)

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Record Information
Version2.0
Created at2024-09-11 03:55:58 UTC
Updated at2024-09-11 03:55:58 UTC
NP-MRD IDNP0335934
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Decarboxyphyllocactin
Description2-Decarboxyphyllocactin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 2-Decarboxyphyllocactin.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335934 (2-Decarboxyphyllocactin)


  Mrv2104 05262306282D          

 42 45  0  0  0  0            999 V2000
    6.6717    9.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867    8.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512    9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127   10.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   11.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   10.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   10.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   11.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   10.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   12.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   11.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307    9.4695    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017   11.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   10.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   13.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845   12.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  4  2  1  0  0  0  0
 11  1  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28  3  2  0  0  0  0
 28  4  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 19  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39 25  1  0  0  0  0
 40 10  1  0  0  0  0
 40 20  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 18  1  0  0  0  0
 42 26  1  0  0  0  0
M  CHG  1  28   1
M  END
Download

3D MOL for NP0335934 (2-Decarboxyphyllocactin)

Download
3D SDF for NP0335934 (2-Decarboxyphyllocactin)

  Mrv2104 05262306282D          

 42 45  0  0  0  0            999 V2000
    6.6717    9.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867    8.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512    9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127   10.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   11.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   10.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   10.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   11.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   10.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   12.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   11.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307    9.4695    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017   11.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   10.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   13.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845   12.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  4  2  1  0  0  0  0
 11  1  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28  3  2  0  0  0  0
 28  4  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 19  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39 25  1  0  0  0  0
 40 10  1  0  0  0  0
 40 20  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 18  1  0  0  0  0
 42 26  1  0  0  0  0
M  CHG  1  28   1
M  END
> <DATABASE_ID>
NP0335934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(COC(=O)CC(O)=O)OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C26H28N2O14/c29-16-8-15-12(2-4-28(15)3-1-11-5-13(24(36)37)27-14(6-11)25(38)39)7-17(16)41-26-23(35)22(34)21(33)18(42-26)10-40-20(32)9-19(30)31/h1,3,5,7-8,14,18,21-23,26,33-35H,2,4,6,9-10H2,(H4,29,30,31,36,37,38,39)/p+1

> <INCHI_KEY>
OEXQKBBFDKRFJS-UHFFFAOYNA-O

> <FORMULA>
C26H29N2O14

> <MOLECULAR_WEIGHT>
593.517

> <EXACT_MASS>
593.161330042

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.974843898502414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium

> <JCHEM_LOGP>
-4.735248204138413

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.702819769977291

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1057296443443514

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103045563949

> <JCHEM_POLAR_SURFACE_AREA>
252.61999999999992

> <JCHEM_REFRACTIVITY>
148.53440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335934 (2-Decarboxyphyllocactin)
Download
PDB for NP0335934 (2-Decarboxyphyllocactin)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      12.454  18.501   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.149  16.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.960  18.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.522  17.837   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.917  19.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.899  21.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.423  19.645   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.887  20.469   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.869  22.254   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.380  20.149   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.345  23.719   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.362  21.934   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      14.991  17.676   0.000  0.00  0.00           N+1
HETATM   29  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.350  21.294   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.904  18.685   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.314  24.863   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.851  24.039   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
CONECT    1    3   11                                                       
CONECT    2    4   12                                                       
CONECT    3    1   28                                                       
CONECT    4    2   28                                                       
CONECT    5   11   13                                                       
CONECT    6   11   14                                                       
CONECT    7   12   17                                                       
CONECT    8   15   16                                                       
CONECT    9   19   20                                                       
CONECT   10   18   40                                                       
CONECT   11    1    5    6                                                  
CONECT   12    2    7   15                                                  
CONECT   13    5   24   27                                                  
CONECT   14    6   25   27                                                  
CONECT   15    8   12   28                                                  
CONECT   16    8   17   29                                                  
CONECT   17    7   16   41                                                  
CONECT   18   10   21   42                                                  
CONECT   19    9   30   31                                                  
CONECT   20    9   32   40                                                  
CONECT   21   18   22   33                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   26   35                                                  
CONECT   24   13   36   37                                                  
CONECT   25   14   38   39                                                  
CONECT   26   23   41   42                                                  
CONECT   27   13   14                                                       
CONECT   28    3    4   15                                                  
CONECT   29   16                                                            
CONECT   30   19                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   25                                                            
CONECT   40   10   20                                                       
CONECT   41   17   26                                                       
CONECT   42   18   26                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

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3D PDB for NP0335934 (2-Decarboxyphyllocactin)
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SMILES for NP0335934 (2-Decarboxyphyllocactin)
OC1C(COC(=O)CC(O)=O)OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C1O
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INCHI for NP0335934 (2-Decarboxyphyllocactin)
InChI=1/C26H28N2O14/c29-16-8-15-12(2-4-28(15)3-1-11-5-13(24(36)37)27-14(6-11)25(38)39)7-17(16)41-26-23(35)22(34)21(33)18(42-26)10-40-20(32)9-19(30)31/h1,3,5,7-8,14,18,21-23,26,33-35H,2,4,6,9-10H2,(H4,29,30,31,36,37,38,39)/p+1
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SynonymsNot Available
Chemical FormulaC26H29N2O14
Average Mass593.5170 Da
Monoisotopic Mass593.16133 Da
IUPAC Name(1Z)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium
Traditional Name(1Z)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium
CAS Registry NumberNot Available
SMILES
OC1C(COC(=O)CC(O)=O)OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C1O
InChI Identifier
InChI=1/C26H28N2O14/c29-16-8-15-12(2-4-28(15)3-1-11-5-13(24(36)37)27-14(6-11)25(38)39)7-17(16)41-26-23(35)22(34)21(33)18(42-26)10-40-20(32)9-19(30)31/h1,3,5,7-8,14,18,21-23,26,33-35H,2,4,6,9-10H2,(H4,29,30,31,36,37,38,39)/p+1
InChI KeyOEXQKBBFDKRFJS-UHFFFAOYNA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentPhenolic glycosides  
Alternative Parents
Substituents
  • Phenolic glycoside
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Indole or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Tetrahydropyridine
    • 

  • Monosaccharide
    • 

  • Benzenoid
    • 

  • 1,3-dicarbonyl compound
    • 

  • Oxane
    • 

  • Hydropyridine
    • 

  • Amino acid
    • 

  • Amino acid or derivatives
    • 

  • Secondary alcohol
    • 

  • Shiff base
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Secondary aliphatic amine
    • 

  • Enamine
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Secondary amine
    • 

  • Polyol
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic cation
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-4.7ChemAxon
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area252.62 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity148.53 m³·mol⁻¹ChemAxon
Polarizability56.97 ųChemAxon
Number of Rings4ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available