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Showing NP-Card for Enterolactone 3'-sulfate (NP0334495)

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Record Information
Version2.0
Created at2024-09-09 23:55:13 UTC
Updated at2024-09-09 23:55:13 UTC
NP-MRD IDNP0334495
Secondary Accession NumbersNone
Natural Product Identification
Common NameEnterolactone 3'-sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334495 (Enterolactone 3'-sulfate)


  Mrv1652310081921352D          

 28 30  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -3.3785    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
    0.2498   -2.8265    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
   -1.1479   -3.1236    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  0  0  0  0  0  0  0  0  0  0
   -0.7064   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    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
    0.0783   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  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
   -1.3195   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -3.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -2.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -3.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -2.6137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -2.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  6  0  0  0
 14 11  1  0  0  0  0
 15  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16  6  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  1  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  2  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 16  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
 26 25  1  0  0  0  0
 14 27  1  1  0  0  0
 17 28  1  6  0  0  0
M  END
Download

3D MOL for NP0334495 (Enterolactone 3'-sulfate)

Download
3D SDF for NP0334495 (Enterolactone 3'-sulfate)

  Mrv1652310081921352D          

 28 30  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -3.3785    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
    0.2498   -2.8265    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
   -1.1479   -3.1236    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  0  0  0  0  0  0  0  0  0  0
   -0.7064   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    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
    0.0783   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  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
   -1.3195   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -3.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -2.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -3.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -2.6137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -2.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  6  0  0  0
 14 11  1  0  0  0  0
 15  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16  6  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  1  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  2  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 16  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
 26 25  1  0  0  0  0
 14 27  1  1  0  0  0
 17 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC2=CC(O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(OS(O)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O7S/c19-15-5-1-3-12(8-15)7-14-11-24-18(20)17(14)10-13-4-2-6-16(9-13)25-26(21,22)23/h1-6,8-9,14,17,19H,7,10-11H2,(H,21,22,23)/t14-,17+/m1/s1

> <INCHI_KEY>
CGSFDOCYHBJLFW-PBHICJAKSA-N

> <FORMULA>
C18H18O7S

> <MOLECULAR_WEIGHT>
378.4

> <EXACT_MASS>
378.077324094

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.95640181633181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
3.1318116959999998

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.464692441487276

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9339915414343585

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9640436366683405

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
92.69979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334495 (Enterolactone 3'-sulfate)
Download
PDB for NP0334495 (Enterolactone 3'-sulfate)
HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.678  -6.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.466  -5.276   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.143  -5.831   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.319  -3.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.291  -2.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.247  -3.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.146  -3.770   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  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.463  -4.324   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.755  -3.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.231  -4.680   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.326  -5.926   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.217  -5.909   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.103  -3.734   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.042  -6.023   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.771  -4.680   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.928  -3.848   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      -5.072  -4.879   0.000  0.00  0.00           S+0
HETATM   27  H   UNK     0       2.629  -1.611   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.666  -4.304   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   12                                                       
CONECT    4    2   13                                                       
CONECT    5    1   15                                                       
CONECT    6    2   16                                                       
CONECT    7   12   14                                                       
CONECT    8   12   15                                                       
CONECT    9   13   16                                                       
CONECT   10   13   17                                                       
CONECT   11   14   24                                                       
CONECT   12    3    7    8                                                  
CONECT   13    4    9   10                                                  
CONECT   14    7   11   17   27                                             
CONECT   15    5    8   19                                                  
CONECT   16    6    9   25                                                  
CONECT   17   10   14   18   28                                             
CONECT   18   17   20   24                                                  
CONECT   19   15                                                            
CONECT   20   18                                                            
CONECT   21   26                                                            
CONECT   22   26                                                            
CONECT   23   26                                                            
CONECT   24   11   18                                                       
CONECT   25   16   26                                                       
CONECT   26   21   22   23   25                                             
CONECT   27   14                                                            
CONECT   28   17                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

Download
3D PDB for NP0334495 (Enterolactone 3'-sulfate)
Download
SMILES for NP0334495 (Enterolactone 3'-sulfate)
[H][C@@]1(CC2=CC(O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(OS(O)(=O)=O)=CC=C1
Download
INCHI for NP0334495 (Enterolactone 3'-sulfate)
InChI=1S/C18H18O7S/c19-15-5-1-3-12(8-15)7-14-11-24-18(20)17(14)10-13-4-2-6-16(9-13)25-26(21,22)23/h1-6,8-9,14,17,19H,7,10-11H2,(H,21,22,23)/t14-,17+/m1/s1
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View in JSmol
Synonyms
ValueSource
Enterolactone 3'-sulfuric acidGenerator
Enterolactone 3'-sulphateGenerator
Enterolactone 3'-sulphuric acidGenerator
(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonateGenerator
(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}phenyl)oxidanesulphonateGenerator
(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}phenyl)oxidanesulphonic acidGenerator
(3R,4R)-Dihydro-4-[(3-hydroxyphenyl)methyl]-3-[[3-(sulfooxy)phenyl]methyl]-2(3H)-furanoneHMDB
Enterolactone monosulfateHMDB
Enterolactone monosulphateHMDB
Enterolactone sulfateHMDB
Enterolactone sulphateHMDB
Enterolactone 3'-sulfateHMDB
Enterolactone 3’-sulfateHMDB
Enterolactone 3’-sulphateHMDB
Chemical FormulaC18H18O7S
Average Mass378.4000 Da
Monoisotopic Mass378.07732 Da
IUPAC Name(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonic acid
Traditional Name(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CC2=CC(O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C18H18O7S/c19-15-5-1-3-12(8-15)7-14-11-24-18(20)17(14)10-13-4-2-6-16(9-13)25-26(21,22)23/h1-6,8-9,14,17,19H,7,10-11H2,(H,21,22,23)/t14-,17+/m1/s1
InChI KeyCGSFDOCYHBJLFW-PBHICJAKSA-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
logP0.47ALOGPS
logP3.13ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity92.7 m³·mol⁻¹ChemAxon
Polarizability35.96 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0240505  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093697  
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