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Showing NP-Card for 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide (NP0334417)

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Record Information
Version2.0
Created at2024-09-09 23:34:39 UTC
Updated at2024-09-09 23:34:39 UTC
NP-MRD IDNP0334417
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334417 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)


  Mrv1652310071921022D          

 31 33  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10 12  1  6  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  1  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23  6  1  0  0  0  0
 23 14  1  0  0  0  0
 24 10  1  0  0  0  0
 24 13  1  0  0  0  0
 13 25  1  1  0  0  0
 25 14  1  0  0  0  0
  7 26  1  6  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 10 29  1  6  0  0  0
 13 30  1  6  0  0  0
 31 14  1  0  0  0  0
M  END
Download

3D MOL for NP0334417 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)

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3D SDF for NP0334417 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)

  Mrv1652310071921022D          

 31 33  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10 12  1  6  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  1  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23  6  1  0  0  0  0
 23 14  1  0  0  0  0
 24 10  1  0  0  0  0
 24 13  1  0  0  0  0
 13 25  1  1  0  0  0
 25 14  1  0  0  0  0
  7 26  1  6  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 10 29  1  6  0  0  0
 13 30  1  6  0  0  0
 31 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)OC2=CC=CC=C2N(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO10/c16-7-8(17)10(12(20)21)24-13(9(7)18)25-14-11(19)15(22)5-3-1-2-4-6(5)23-14/h1-4,7-10,13-14,16-18,22H,(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1

> <INCHI_KEY>
CKVNYXWAZIGXDC-CPFHXUIISA-N

> <FORMULA>
C14H15NO10

> <MOLECULAR_WEIGHT>
357.271

> <EXACT_MASS>
357.069595687

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.392790419492883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.3474785786666663

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.89743217122175

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8683259901838447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865743497844354

> <JCHEM_POLAR_SURFACE_AREA>
166.21999999999997

> <JCHEM_REFRACTIVITY>
74.28800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334417 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)
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PDB for NP0334417 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)
HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6   15                                                  
CONECT    6    4    5   23                                                  
CONECT    7    8    9   16   26                                             
CONECT    8    7   10   17   27                                             
CONECT    9    7   13   18   28                                             
CONECT   10    8   12   24   29                                             
CONECT   11   14   15   19                                                  
CONECT   12   10   20   21                                                  
CONECT   13    9   24   25   30                                             
CONECT   14   11   23   25   31                                             
CONECT   15    5   11   22                                                  
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22   15                                                            
CONECT   23    6   14                                                       
CONECT   24   10   13                                                       
CONECT   25   13   14                                                       
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

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3D PDB for NP0334417 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)
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SMILES for NP0334417 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)
[H]C1(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)OC2=CC=CC=C2N(O)C1=O
Download
INCHI for NP0334417 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)
InChI=1S/C14H15NO10/c16-7-8(17)10(12(20)21)24-13(9(7)18)25-14-11(19)15(22)5-3-1-2-4-6(5)23-14/h1-4,7-10,13-14,16-18,22H,(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1
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View in JSmol
Synonyms
ValueSource
(2R,4R,6R)-3,4,5-Trihydroxy-6-[(4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylateGenerator
Chemical FormulaC14H15NO10
Average Mass357.2710 Da
Monoisotopic Mass357.06960 Da
IUPAC Name(2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name(2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]C1(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)OC2=CC=CC=C2N(O)C1=O
InChI Identifier
InChI=1S/C14H15NO10/c16-7-8(17)10(12(20)21)24-13(9(7)18)25-14-11(19)15(22)5-3-1-2-4-6(5)23-14/h1-4,7-10,13-14,16-18,22H,(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1
InChI KeyCKVNYXWAZIGXDC-CPFHXUIISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-1.1ALOGPS
logP-1.3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area166.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.29 m³·mol⁻¹ChemAxon
Polarizability31.39 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240442  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093600  
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