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Showing NP-Card for Naringenin 5-sulfate (NP0334530)

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Record Information
Version2.0
Created at2024-09-10 00:03:59 UTC
Updated at2024-09-10 00:04:00 UTC
NP-MRD IDNP0334530
Secondary Accession NumbersNone
Natural Product Identification
Common NameNaringenin 5-sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334530 (Naringenin 5-sulfate)


  Mrv2104 05252302362D          

 24 26  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    3.7125    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1  16   1
M  END
Download

3D MOL for NP0334530 (Naringenin 5-sulfate)

Download
3D SDF for NP0334530 (Naringenin 5-sulfate)

  Mrv2104 05252302362D          

 24 26  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    3.7125    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
NP0334530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C(C(=O)CC(O2)C2=CC=C([OH2+])C=C2)C(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H12O8S/c16-9-3-1-8(2-4-9)12-7-11(18)15-13(22-12)5-10(17)6-14(15)23-24(19,20)21/h1-6,12,16-17H,7H2,(H,19,20,21)/p+1

> <INCHI_KEY>
TUKMNFQGFNNJQM-UHFFFAOYNA-O

> <FORMULA>
C15H13O8S

> <MOLECULAR_WEIGHT>
353.32

> <EXACT_MASS>
353.032564973

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.958985557894486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[7-hydroxy-4-oxo-5-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanium

> <JCHEM_LOGP>
1.7097947039999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.406029622337268

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4123915956314472

> <JCHEM_PKA_STRONGEST_BASIC>
-4.954980589808111

> <JCHEM_POLAR_SURFACE_AREA>
123.72

> <JCHEM_REFRACTIVITY>
93.4319

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{4-[7-hydroxy-4-oxo-5-(sulfooxy)-2,3-dihydro-1-benzopyran-2-yl]phenyl}oxidanium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334530 (Naringenin 5-sulfate)
Download
PDB for NP0334530 (Naringenin 5-sulfate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+1
HETATM   17  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.104   0.564   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.564  -2.104   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   13                                                       
CONECT    6   10   14                                                       
CONECT    7   11   12                                                       
CONECT    8    1    2   12                                                  
CONECT    9    3    4   16                                                  
CONECT   10    5    6   17                                                  
CONECT   11    7   15   18                                                  
CONECT   12    7    8   22                                                  
CONECT   13    5   15   22                                                  
CONECT   14    6   15   23                                                  
CONECT   15   11   13   14                                                  
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   24                                                            
CONECT   20   24                                                            
CONECT   21   24                                                            
CONECT   22   12   13                                                       
CONECT   23   14   24                                                       
CONECT   24   19   20   21   23                                             
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

Download
3D PDB for NP0334530 (Naringenin 5-sulfate)
Download
SMILES for NP0334530 (Naringenin 5-sulfate)
OC1=CC2=C(C(=O)CC(O2)C2=CC=C([OH2+])C=C2)C(OS(O)(=O)=O)=C1
Download
INCHI for NP0334530 (Naringenin 5-sulfate)
InChI=1/C15H12O8S/c16-9-3-1-8(2-4-9)12-7-11(18)15-13(22-12)5-10(17)6-14(15)23-24(19,20)21/h1-6,12,16-17H,7H2,(H,19,20,21)/p+1
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View in JSmol
Synonyms
ValueSource
Naringenin 5-sulfuric acidGenerator
Naringenin 5-sulphateGenerator
Naringenin 5-sulphuric acidGenerator
Chemical FormulaC15H13O8S
Average Mass353.3200 Da
Monoisotopic Mass353.03256 Da
IUPAC Name{4-[7-hydroxy-4-oxo-5-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanium
Traditional Name{4-[7-hydroxy-4-oxo-5-(sulfooxy)-2,3-dihydro-1-benzopyran-2-yl]phenyl}oxidanium
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(C(=O)CC(O2)C2=CC=C([OH2+])C=C2)C(OS(O)(=O)=O)=C1
InChI Identifier
InChI=1/C15H12O8S/c16-9-3-1-8(2-4-9)12-7-11(18)15-13(22-12)5-10(17)6-14(15)23-24(19,20)21/h1-6,12,16-17H,7H2,(H,19,20,21)/p+1
InChI KeyTUKMNFQGFNNJQM-UHFFFAOYNA-O
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
logP1.71ChemAxon
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area123.72 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity93.43 m³·mol⁻¹ChemAxon
Polarizability32.96 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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