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Showing NP-Card for 2-Hydroxy-1,4-benzoxazin-3-one glucuronide (NP0334411)

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Record Information
Version2.0
Created at2024-09-09 23:33:10 UTC
Updated at2024-09-09 23:33:10 UTC
NP-MRD IDNP0334411
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hydroxy-1,4-benzoxazin-3-one glucuronide
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334411 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)


  Mrv1652310071917332D          

 30 32  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   -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  2  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  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22  6  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 13 24  1  1  0  0  0
 24 14  1  0  0  0  0
  7 25  1  6  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 10 28  1  6  0  0  0
 13 29  1  6  0  0  0
 30 14  1  0  0  0  0
M  END
Download

3D MOL for NP0334411 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)

Download
3D SDF for NP0334411 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)

  Mrv1652310071917332D          

 30 32  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   -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  2  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  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22  6  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 13 24  1  1  0  0  0
 24 14  1  0  0  0  0
  7 25  1  6  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 10 28  1  6  0  0  0
 13 29  1  6  0  0  0
 30 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334411

> <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=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO9/c16-7-8(17)10(12(20)21)23-13(9(7)18)24-14-11(19)15-5-3-1-2-4-6(5)22-14/h1-4,7-10,13-14,16-18H,(H,15,19)(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1

> <INCHI_KEY>
PXAGSWBDUVOULJ-CPFHXUIISA-N

> <FORMULA>
C14H15NO9

> <MOLECULAR_WEIGHT>
341.272

> <EXACT_MASS>
341.074681067

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.729984073705275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-0.2572301839999998

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.072608213670239

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0517098647537124

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9838955750030682

> <JCHEM_POLAR_SURFACE_AREA>
158.26999999999998

> <JCHEM_REFRACTIVITY>
75.05930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334411 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)
Download
PDB for NP0334411 (2-Hydroxy-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  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   30  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   22                                                  
CONECT    7    8    9   16   25                                             
CONECT    8    7   10   17   26                                             
CONECT    9    7   13   18   27                                             
CONECT   10    8   12   23   28                                             
CONECT   11   14   15   19                                                  
CONECT   12   10   20   21                                                  
CONECT   13    9   23   24   29                                             
CONECT   14   11   22   24   30                                             
CONECT   15    5   11                                                       
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22    6   14                                                       
CONECT   23   10   13                                                       
CONECT   24   13   14                                                       
CONECT   25    7                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

Download
3D PDB for NP0334411 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)
Download
SMILES for NP0334411 (2-Hydroxy-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=C1O
Download
INCHI for NP0334411 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)
InChI=1S/C14H15NO9/c16-7-8(17)10(12(20)21)23-13(9(7)18)24-14-11(19)15-5-3-1-2-4-6(5)22-14/h1-4,7-10,13-14,16-18H,(H,15,19)(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1
Download
View in JSmol
Synonyms
ValueSource
(2R,4R,6R)-3,4,5-Trihydroxy-6-[(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylateGenerator
Chemical FormulaC14H15NO9
Average Mass341.2720 Da
Monoisotopic Mass341.07468 Da
IUPAC Name(2R,4R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name(2R,4R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-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=C1O
InChI Identifier
InChI=1S/C14H15NO9/c16-7-8(17)10(12(20)21)23-13(9(7)18)24-14-11(19)15-5-3-1-2-4-6(5)22-14/h1-4,7-10,13-14,16-18H,(H,15,19)(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1
InChI KeyPXAGSWBDUVOULJ-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-0.26ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.05ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area158.27 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity75.06 m³·mol⁻¹ChemAxon
Polarizability30.73 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240438  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093594  
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