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Showing NP-Card for Subereaphenol C (NP0077215)

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Record Information
Version2.0
Created at2022-04-28 22:21:26 UTC
Updated at2022-04-28 22:21:26 UTC
NP-MRD IDNP0077215
Secondary Accession NumbersNone
Natural Product Identification
Common NameSubereaphenol C
DescriptionEthyl 2-(3,5-dibromo-2,4-dihydroxyphenyl)acetate belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Subereaphenol C is found in Suberea mollis. Ethyl 2-(3,5-dibromo-2,4-dihydroxyphenyl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0077215 (Subereaphenol C)


  Mrv1533004171512372D          

 16 16  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
Download

3D MOL for NP0077215 (Subereaphenol C)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
    4.9171    0.2941   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    0.1014   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    0.1145    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -0.0322    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -0.1680   -0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.0296    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124   -0.1829    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -1.3715    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -1.4949    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814   -3.1921    0.5881 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.3832   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -0.4709   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    0.8277   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    2.3852   -0.8850 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    0.9133    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    2.1354    0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511    1.3324   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -0.4553   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    0.2253    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.9211   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -0.8975   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    0.9474    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -0.8304    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -2.2616    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -1.3439   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    2.9161   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
 12 25  1  0
 16 26  1  0
M  END
Download

3D SDF for NP0077215 (Subereaphenol C)


  Mrv1533004171512372D          

 16 16  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CC1=CC(Br)=C(O)C(Br)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10Br2O4/c1-2-16-7(13)4-5-3-6(11)10(15)8(12)9(5)14/h3,14-15H,2,4H2,1H3

> <INCHI_KEY>
FCMUQIOKSBFZQC-UHFFFAOYSA-N

> <FORMULA>
C10H10Br2O4

> <MOLECULAR_WEIGHT>
353.994

> <EXACT_MASS>
351.894585

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
26.41258235041432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(3,5-dibromo-2,4-dihydroxyphenyl)acetate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.0440707233333324

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.4630712408603

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.738191827216606

> <JCHEM_PKA_STRONGEST_BASIC>
-6.753912274696622

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
66.09070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
subereaphenol C

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0077215 (Subereaphenol C)

Download
PDB for NP0077215 (Subereaphenol C)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      10.669  -4.620   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0       8.002  -9.240   0.000  0.00  0.00          Br+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    7   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0077215 (Subereaphenol C)
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SMILES for NP0077215 (Subereaphenol C)
CCOC(=O)CC1=CC(Br)=C(O)C(Br)=C1O
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INCHI for NP0077215 (Subereaphenol C)
InChI=1S/C10H10Br2O4/c1-2-16-7(13)4-5-3-6(11)10(15)8(12)9(5)14/h3,14-15H,2,4H2,1H3
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View in JSmol
Synonyms
ValueSource
Ethyl 2-(3,5-dibromo-2,4-dihydroxyphenyl)acetic acidGenerator
Chemical FormulaC10H10Br2O4
Average Mass353.9940 Da
Monoisotopic Mass351.89458 Da
IUPAC Nameethyl 2-(3,5-dibromo-2,4-dihydroxyphenyl)acetate
Traditional Namesubereaphenol C
CAS Registry NumberNot Available
SMILES
CCOC(=O)CC1=CC(Br)=C(O)C(Br)=C1O
InChI Identifier
InChI=1S/C10H10Br2O4/c1-2-16-7(13)4-5-3-6(11)10(15)8(12)9(5)14/h3,14-15H,2,4H2,1H3
InChI KeyFCMUQIOKSBFZQC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Suberea mollis-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassBenzenediols  
Direct ParentResorcinols  
Alternative Parents
Substituents
  • Resorcinol
    • 

  • 4-bromophenol
    • 

  • 2-bromophenol
    • 

  • 2-halophenol
    • 

  • 4-halophenol
    • 

  • Bromobenzene
    • 

  • Halobenzene
    • 

  • Aryl bromide
    • 

  • Aryl halide
    • 

  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organohalogen compound
    • 

  • Organobromide
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP3.67ALOGPS
logP3.04ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)6.74ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity66.09 m³·mol⁻¹ChemAxon
Polarizability26.41 ųChemAxon
Number of Rings1ChemAxon
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 Compound25016149  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available