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Showing NP-Card for indole-3-acetyl-β-6-D-glucose (NP0339915)

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Record Information
Version2.0
Created at2024-09-12 00:11:45 UTC
Updated at2024-09-12 00:11:45 UTC
NP-MRD IDNP0339915
Secondary Accession NumbersNone
Natural Product Identification
Common Nameindole-3-acetyl-β-6-D-glucose
DescriptionIndole-3-acetyl-β-6-D-glucose belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Based on a literature review very few articles have been published on indole-3-acetyl-β-6-D-glucose.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339915 (indole-3-acetyl-β-6-D-glucose)


  Mrv2104 05272302432D          

 24 26  0  0  0  0            999 V2000
   -0.6751   -3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -1.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -0.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -3.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -0.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -3.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -2.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565   -1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -3.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
Download

3D MOL for NP0339915 (indole-3-acetyl-β-6-D-glucose)

Download
3D SDF for NP0339915 (indole-3-acetyl-β-6-D-glucose)

  Mrv2104 05272302432D          

 24 26  0  0  0  0            999 V2000
   -0.6751   -3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -1.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -0.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -3.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -0.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -3.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -2.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565   -1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -3.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC(COC(=O)CC2=CNC3=CC=CC=C23)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C16H19NO7/c18-12(5-8-6-17-10-4-2-1-3-9(8)10)23-7-11-13(19)14(20)15(21)16(22)24-11/h1-4,6,11,13-17,19-22H,5,7H2

> <INCHI_KEY>
DKHLXGMLDJKOFU-UHFFFAOYNA-N

> <FORMULA>
C16H19NO7

> <MOLECULAR_WEIGHT>
337.328

> <EXACT_MASS>
337.116151956

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48428312700722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-(1H-indol-3-yl)acetate

> <JCHEM_LOGP>
-0.5583119949999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.690275831725115

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298207691511402

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649076449507992

> <JCHEM_POLAR_SURFACE_AREA>
132.24

> <JCHEM_REFRACTIVITY>
80.88330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-(1H-indol-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339915 (indole-3-acetyl-β-6-D-glucose)
Download
PDB for NP0339915 (indole-3-acetyl-β-6-D-glucose)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.260  -6.417   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.099  -4.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.234  -4.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.568  -4.885   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.902  -4.115   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.235  -4.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.569  -4.115   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.569  -2.575   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.903  -1.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.236  -2.575   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.570  -1.805   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.236  -4.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.903  -4.885   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.903  -6.425   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.570  -4.885   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.903  -0.265   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.568  -6.425   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.506  -4.259   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.537  -5.403   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.043  -5.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.519  -3.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.488  -2.474   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.982  -2.794   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.767  -6.737   0.000  0.00  0.00           N+0
CONECT    1    2   24                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16    9                                                            
CONECT   17    4                                                            
CONECT   18    2   19   23                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   19    1                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

Download
3D PDB for NP0339915 (indole-3-acetyl-β-6-D-glucose)
Download
SMILES for NP0339915 (indole-3-acetyl-β-6-D-glucose)
OC1OC(COC(=O)CC2=CNC3=CC=CC=C23)C(O)C(O)C1O
Download
INCHI for NP0339915 (indole-3-acetyl-β-6-D-glucose)
InChI=1/C16H19NO7/c18-12(5-8-6-17-10-4-2-1-3-9(8)10)23-7-11-13(19)14(20)15(21)16(22)24-11/h1-4,6,11,13-17,19-22H,5,7H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H19NO7
Average Mass337.3280 Da
Monoisotopic Mass337.11615 Da
IUPAC Name(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-(1H-indol-3-yl)acetate
Traditional Name(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-(1H-indol-3-yl)acetate
CAS Registry NumberNot Available
SMILES
OC1OC(COC(=O)CC2=CNC3=CC=CC=C23)C(O)C(O)C1O
InChI Identifier
InChI=1/C16H19NO7/c18-12(5-8-6-17-10-4-2-1-3-9(8)10)23-7-11-13(19)14(20)15(21)16(22)24-11/h1-4,6,11,13-17,19-22H,5,7H2
InChI KeyDKHLXGMLDJKOFU-UHFFFAOYNA-N
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 indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassIndolyl carboxylic acids and derivatives  
Direct ParentIndole-3-acetic acid derivatives  
Alternative Parents
Substituents
  • Indole-3-acetic acid derivative
    • 

  • 3-alkylindole
    • 

  • Indole
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Carboxylic acid ester
    • 

  • Hemiacetal
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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-0.56ChemAxon
pKa (Strongest Acidic)11.3ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area132.24 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity80.88 m³·mol⁻¹ChemAxon
Polarizability33.48 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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