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Showing NP-Card for 6'-Hydroxyenterolactone (NP0339405)

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Record Information
Version2.0
Created at2024-09-11 21:40:47 UTC
Updated at2024-09-11 21:40:48 UTC
NP-MRD IDNP0339405
Secondary Accession NumbersNone
Natural Product Identification
Common Name6'-Hydroxyenterolactone
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339405 (6'-Hydroxyenterolactone)


  Mrv2104 05272300132D          

 23 25  0  0  0  0            999 V2000
   -0.1499    2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2626    0.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5175    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 19  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
Download

3D MOL for NP0339405 (6'-Hydroxyenterolactone)

Download
3D SDF for NP0339405 (6'-Hydroxyenterolactone)

  Mrv2104 05272300132D          

 23 25  0  0  0  0            999 V2000
   -0.1499    2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2626    0.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5175    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 19  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=CC(C[C@@H]2[C@@H](CC3=CC(O)=CC=C3O)COC2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H18O5/c19-14-3-1-2-11(6-14)7-16-13(10-23-18(16)22)8-12-9-15(20)4-5-17(12)21/h1-6,9,13,16,19-21H,7-8,10H2/t13-,16+/s2

> <INCHI_KEY>
OUWRXHXCIKQNEC-WKTCHCBJNA-N

> <FORMULA>
C18H18O5

> <MOLECULAR_WEIGHT>
314.337

> <EXACT_MASS>
314.11542368

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.706385377238394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-4-[(2,5-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

> <JCHEM_LOGP>
3.303559720666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.809120825103808

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206622907665636

> <JCHEM_PKA_STRONGEST_BASIC>
-5.894065228718977

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
84.6889

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-4-[(2,5-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339405 (6'-Hydroxyenterolactone)
Download
PDB for NP0339405 (6'-Hydroxyenterolactone)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  O   UNK     0      -0.280   3.882   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.526   2.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.050   1.512   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.490   1.512   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.966   2.977   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.990   3.452   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.955   0.266   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.395   0.266   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.085   1.995   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.553   1.834   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.927   0.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.832  -0.819   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.364  -0.658   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.990   0.749   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.645   1.995   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.550   0.749   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.923  -0.658   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.392  -0.819   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.487   0.427   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.113   1.834   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.829  -1.904   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.269  -1.904   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.648   3.080   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    1                                                       
CONECT    6    2                                                            
CONECT    7    3   19                                                       
CONECT    8    4   11                                                       
CONECT    9   10   14                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12    8                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13    9                                                       
CONECT   15   16   20                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20    7                                                  
CONECT   20   19   15                                                       
CONECT   21   17                                                            
CONECT   22   13                                                            
CONECT   23   10                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

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3D PDB for NP0339405 (6'-Hydroxyenterolactone)
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SMILES for NP0339405 (6'-Hydroxyenterolactone)
OC1=CC=CC(C[C@@H]2[C@@H](CC3=CC(O)=CC=C3O)COC2=O)=C1
Download
INCHI for NP0339405 (6'-Hydroxyenterolactone)
InChI=1/C18H18O5/c19-14-3-1-2-11(6-14)7-16-13(10-23-18(16)22)8-12-9-15(20)4-5-17(12)21/h1-6,9,13,16,19-21H,7-8,10H2/t13-,16+/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H18O5
Average Mass314.3370 Da
Monoisotopic Mass314.11542 Da
IUPAC Name(3R,4R)-4-[(2,5-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
Traditional Name(3R,4R)-4-[(2,5-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CAS Registry NumberNot Available
SMILES
OC1=CC=CC(C[C@@H]2[C@@H](CC3=CC(O)=CC=C3O)COC2=O)=C1
InChI Identifier
InChI=1/C18H18O5/c19-14-3-1-2-11(6-14)7-16-13(10-23-18(16)22)8-12-9-15(20)4-5-17(12)21/h1-6,9,13,16,19-21H,7-8,10H2/t13-,16+/s2
InChI KeyOUWRXHXCIKQNEC-WKTCHCBJNA-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
logP3.3ChemAxon
pKa (Strongest Acidic)9.21ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity84.69 m³·mol⁻¹ChemAxon
Polarizability31.71 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available