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Showing NP-Card for Hesperetin 5-sulfate (NP0334510)

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Record Information
Version2.0
Created at2024-09-09 23:58:55 UTC
Updated at2024-09-09 23:58:56 UTC
NP-MRD IDNP0334510
Secondary Accession NumbersNone
Natural Product Identification
Common NameHesperetin 5-sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334510 (Hesperetin 5-sulfate)


  Mrv1652310111917142D          

 27 29  0  0  1  0            999 V2000
    7.8592   -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  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  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
    1.4289    0.8250    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   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
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  1  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
Download

3D MOL for NP0334510 (Hesperetin 5-sulfate)

Download
3D SDF for NP0334510 (Hesperetin 5-sulfate)

  Mrv1652310111917142D          

 27 29  0  0  1  0            999 V2000
    7.8592   -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  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  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
    1.4289    0.8250    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   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
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  1  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334510

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2OS(O)(=O)=O)C1=CC(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-10(12)18)13-7-11(19)16-14(24-13)5-9(17)6-15(16)25-26(20,21)22/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)/t13-/m0/s1

> <INCHI_KEY>
QRULBSSBAHHSES-ZDUSSCGKSA-N

> <FORMULA>
C16H14O9S

> <MOLECULAR_WEIGHT>
382.34

> <EXACT_MASS>
382.035853205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46389678438575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
1.552123438333333

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.407987322183583

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4780854651609525

> <JCHEM_PKA_STRONGEST_BASIC>
-4.622861406655721

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
87.74479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334510 (Hesperetin 5-sulfate)
Download
PDB for NP0334510 (Hesperetin 5-sulfate)
HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.437   5.954   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.897   3.286   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -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       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
HETATM   27  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2    3    8                                                       
CONECT    3    2   12                                                       
CONECT    4    8   10                                                       
CONECT    5    9   14                                                       
CONECT    6    9   15                                                       
CONECT    7   11   13                                                       
CONECT    8    2    4   13                                                  
CONECT    9    5    6   17                                                  
CONECT   10    4   12   18                                                  
CONECT   11    7   16   19                                                  
CONECT   12    3   10   23                                                  
CONECT   13    7    8   24   27                                             
CONECT   14    5   16   24                                                  
CONECT   15    6   16   25                                                  
CONECT   16   11   14   15                                                  
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   26                                                            
CONECT   21   26                                                            
CONECT   22   26                                                            
CONECT   23    1   12                                                       
CONECT   24   13   14                                                       
CONECT   25   15   26                                                       
CONECT   26   20   21   22   25                                             
CONECT   27   13                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

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3D PDB for NP0334510 (Hesperetin 5-sulfate)
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SMILES for NP0334510 (Hesperetin 5-sulfate)
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2OS(O)(=O)=O)C1=CC(O)=C(OC)C=C1
Download
INCHI for NP0334510 (Hesperetin 5-sulfate)
InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-10(12)18)13-7-11(19)16-14(24-13)5-9(17)6-15(16)25-26(20,21)22/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)/t13-/m0/s1
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View in JSmol
Synonyms
ValueSource
Hesperetin 5-sulfuric acidGenerator
Hesperetin 5-sulphateGenerator
Hesperetin 5-sulphuric acidGenerator
[(2S)-7-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonateGenerator
[(2S)-7-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulphonateGenerator
[(2S)-7-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulphonic acidGenerator
Chemical FormulaC16H14O9S
Average Mass382.3400 Da
Monoisotopic Mass382.03585 Da
IUPAC Name[(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid
Traditional Name[(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2OS(O)(=O)=O)C1=CC(O)=C(OC)C=C1
InChI Identifier
InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-10(12)18)13-7-11(19)16-14(24-13)5-9(17)6-15(16)25-26(20,21)22/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)/t13-/m0/s1
InChI KeyQRULBSSBAHHSES-ZDUSSCGKSA-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
logP0.48ALOGPS
logP1.55ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.59 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity87.74 m³·mol⁻¹ChemAxon
Polarizability35.46 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240524  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093717  
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