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Showing NP-Card for diphlorethol (NP0241048)

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Record Information
Version2.0
Created at2022-09-07 01:01:24 UTC
Updated at2022-09-07 01:01:24 UTC
NP-MRD IDNP0241048
Secondary Accession NumbersNone
Natural Product Identification
Common Namediphlorethol
Description2-(3,5-Dihydroxyphenoxy)benzene-1,3,5-triol belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). diphlorethol is found in Analipus japonicus, Carpophyllum angustifolium, Carpophyllum maschalocarpum, Cystophora congesta, Cystophora retroflexa, Cystophora torulosa, Cystoseira granulata, Himanthalia elongata, Pleurophycus gardneri and Sargassum spinuligerum. 2-(3,5-Dihydroxyphenoxy)benzene-1,3,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0241048 (diphlorethol)


  Mrv1533004241507472D          

 18 19  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   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   -1.6500    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
Download

3D MOL for NP0241048 (diphlorethol)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.4342   -2.6568   -0.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -1.4703   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -0.3625   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.8181    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    1.9099    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    0.8610    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.2347    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -0.1583    1.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.0793    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -0.9612    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -2.2629    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -0.7799   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    0.4813   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    0.7148   -1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    1.5380   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471    1.3443    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    2.4315    0.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -1.3968    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -3.4724   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -0.4311   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    2.8123    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.7705    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -2.5379    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -1.6293   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -0.0184   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    2.5361   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    3.3798    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -2.3042    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  2  0
 12 10  1  0
 10 11  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7 18  2  0
 18  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  9 16  1  0
 16 17  1  0
 16 15  2  0
 15 13  1  0
  6  7  1  0
 14 25  1  0
 12 24  1  0
 11 23  1  0
 18 28  1  0
  1 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
 17 27  1  0
 15 26  1  0
M  END
Download

3D SDF for NP0241048 (diphlorethol)


  Mrv1533004241507472D          

 18 19  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   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   -1.6500    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(O)=C(OC2=CC(O)=CC(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O6/c13-6-1-7(14)3-9(2-6)18-12-10(16)4-8(15)5-11(12)17/h1-5,13-17H

> <INCHI_KEY>
RUMGQPPKMHUYEF-UHFFFAOYSA-N

> <FORMULA>
C12H10O6

> <MOLECULAR_WEIGHT>
250.206

> <EXACT_MASS>
250.047738042

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.982455214800417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dihydroxyphenoxy)benzene-1,3,5-triol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.9557063906666663

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.916961277756041

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.760698623824214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7720702596932

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
62.2033

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dihydroxyphenoxy)benzene-1,3,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0241048 (diphlorethol)

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PDB for NP0241048 (diphlorethol)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8                                                       
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    2                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

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3D PDB for NP0241048 (diphlorethol)
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SMILES for NP0241048 (diphlorethol)
OC1=CC(O)=C(OC2=CC(O)=CC(O)=C2)C(O)=C1
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INCHI for NP0241048 (diphlorethol)
InChI=1S/C12H10O6/c13-6-1-7(14)3-9(2-6)18-12-10(16)4-8(15)5-11(12)17/h1-5,13-17H
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H10O6
Average Mass250.2060 Da
Monoisotopic Mass250.04774 Da
IUPAC Name2-(3,5-dihydroxyphenoxy)benzene-1,3,5-triol
Traditional Name2-(3,5-dihydroxyphenoxy)benzene-1,3,5-triol
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=C(OC2=CC(O)=CC(O)=C2)C(O)=C1
InChI Identifier
InChI=1S/C12H10O6/c13-6-1-7(14)3-9(2-6)18-12-10(16)4-8(15)5-11(12)17/h1-5,13-17H
InChI KeyRUMGQPPKMHUYEF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Analipus japonicusLOTUS Database
Carpophyllum angustifoliumLOTUS Database
Carpophyllum maschalocarpumLOTUS Database
Cystophora congestaLOTUS Database
Cystophora retroflexaLOTUS Database
Cystophora torulosaLOTUS Database
Cystoseira granulataLOTUS Database
Himanthalia elongataLOTUS Database
Pleurophycus gardneriLOTUS Database
Sargassum spinuligerumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassNot Available
Direct ParentTannins  
Alternative Parents
Substituents
  • Tannin
    • 

  • Diphenylether
    • 

  • Diaryl ether
    • 

  • Benzenetriol
    • 

  • Phloroglucinol derivative
    • 

  • Phenoxy compound
    • 

  • Resorcinol
    • 

  • Phenol ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Polyol
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP1.3ALOGPS
logP1.96ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)6.76ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.2 m³·mol⁻¹ChemAxon
Polarizability22.98 ųChemAxon
Number of Rings2ChemAxon
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 Compound14020558  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]