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Showing NP-Card for Equol 4'-sulfate (NP0341788)

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Record Information
Version2.0
Created at2024-09-12 10:53:45 UTC
Updated at2024-09-12 10:53:45 UTC
NP-MRD IDNP0341788
Secondary Accession NumbersNone
Natural Product Identification
Common NameEquol 4'-sulfate
Description Equol 4'-sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0341788 (Equol 4'-sulfate)


  Mrv1652305052017412D          

 23 25  0  0  1  0            999 V2000
    1.4289    0.0000    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
    4.2868    0.8250    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
    5.7158    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    4.2868    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
    3.5724   -0.4125    0.0000 C   0  0  2  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
    5.7158    0.8250    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
    0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    2.0625    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
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  1  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 21  1  0  0  0  0
 12 23  1  6  0  0  0
M  CHG  1  16  -1
M  END
Download

3D MOL for NP0341788 (Equol 4'-sulfate)

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3D SDF for NP0341788 (Equol 4'-sulfate)

  Mrv1652305052017412D          

 23 25  0  0  1  0            999 V2000
    1.4289    0.0000    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
    4.2868    0.8250    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
    5.7158    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    4.2868    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
    3.5724   -0.4125    0.0000 C   0  0  2  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
    5.7158    0.8250    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
    0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    2.0625    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
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  1  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 21  1  0  0  0  0
 12 23  1  6  0  0  0
M  CHG  1  16  -1
M  END
> <DATABASE_ID>
NP0341788

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(COC2=C(C1)C=CC([O-])=C2)C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1

> <INCHI_KEY>
UXOJWGSGKUYMIA-GFCCVEGCSA-M

> <FORMULA>
C15H13O6S

> <MOLECULAR_WEIGHT>
321.32

> <EXACT_MASS>
321.043832893

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.127673329848697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
2.716364531

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.786455841881905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0483326479403674

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856551252747292

> <JCHEM_POLAR_SURFACE_AREA>
95.89000000000001

> <JCHEM_REFRACTIVITY>
89.50229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0341788 (Equol 4'-sulfate)
Download
PDB for NP0341788 (Equol 4'-sulfate)
HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   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  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.543   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.463   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      12.003   3.850   0.000  0.00  0.00           S+0
HETATM   23  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
CONECT    1    4   11                                                       
CONECT    2    5   10                                                       
CONECT    3    6   10                                                       
CONECT    4    1   13                                                       
CONECT    5    2   14                                                       
CONECT    6    3   14                                                       
CONECT    7   11   12                                                       
CONECT    8   13   15                                                       
CONECT    9   12   20                                                       
CONECT   10    2    3   12                                                  
CONECT   11    1    7   15                                                  
CONECT   12    7    9   10   23                                             
CONECT   13    4    8   16                                                  
CONECT   14    5    6   21                                                  
CONECT   15    8   11   20                                                  
CONECT   16   13                                                            
CONECT   17   22                                                            
CONECT   18   22                                                            
CONECT   19   22                                                            
CONECT   20    9   15                                                       
CONECT   21   14   22                                                       
CONECT   22   17   18   19   21                                             
CONECT   23   12                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

Download
3D PDB for NP0341788 (Equol 4'-sulfate)
Download
SMILES for NP0341788 (Equol 4'-sulfate)
[H][C@@]1(COC2=C(C1)C=CC([O-])=C2)C1=CC=C(OS(O)(=O)=O)C=C1
Download
INCHI for NP0341788 (Equol 4'-sulfate)
InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1
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View in JSmol
Synonyms
ValueSource
Equol 4'-sulfuric acidGenerator
Equol 4'-sulphateGenerator
Equol 4'-sulphuric acidGenerator
(S)-Equol 4'-sulfuric acidGenerator
(S)-Equol 4'-sulphateGenerator
(S)-Equol 4'-sulphuric acidGenerator
Chemical FormulaC15H13O6S
Average Mass321.3200 Da
Monoisotopic Mass321.04383 Da
IUPAC Name(3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate
Traditional Name(3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(COC2=C(C1)C=CC([O-])=C2)C1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1
InChI KeyUXOJWGSGKUYMIA-GFCCVEGCSA-M
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
logP0.8ALOGPS
logP2.72ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area95.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity89.5 m³·mol⁻¹ChemAxon
Polarizability30.13 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240515  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093705  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound29979373  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available