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Showing NP-Card for Moracin F (NP0335834)

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Record Information
Version2.0
Created at2024-09-11 03:27:45 UTC
Updated at2024-09-11 03:27:45 UTC
NP-MRD IDNP0335834
Secondary Accession NumbersNone
Natural Product Identification
Common NameMoracin F
DescriptionMoracin F belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Moracin F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Moracin F has been detected, but not quantified in, fruits. This could make moracin F a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335834 (Moracin F)


  Mrv0541 05061307032D          

 21 23  0  0  0  0            999 V2000
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
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3D MOL for NP0335834 (Moracin F)

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3D SDF for NP0335834 (Moracin F)

  Mrv0541 05061307032D          

 21 23  0  0  0  0            999 V2000
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335834

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-19-15-6-10-5-13(21-14(10)8-16(15)20-2)9-3-11(17)7-12(18)4-9/h3-8,17-18H,1-2H3

> <INCHI_KEY>
MQRQKQBOYQLFAI-UHFFFAOYSA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.2794

> <EXACT_MASS>
286.084123558

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.25358411371733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.7771225276666662

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.272612692687076

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.817107326142938

> <JCHEM_PKA_STRONGEST_BASIC>
-2.947404770312945

> <JCHEM_POLAR_SURFACE_AREA>
72.06

> <JCHEM_REFRACTIVITY>
76.80100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335834 (Moracin F)
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PDB for NP0335834 (Moracin F)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090  -2.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.630  -2.636   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.400  -3.970   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.400   1.365   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3    9   11                                                       
CONECT    4    9   12                                                       
CONECT    5   10   13                                                       
CONECT    6   10   15                                                       
CONECT    7   11   12                                                       
CONECT    8   14   16                                                       
CONECT    9    3    4   13                                                  
CONECT   10    5    6   14                                                  
CONECT   11    3    7   17                                                  
CONECT   12    4    7   18                                                  
CONECT   13    5    9   21                                                  
CONECT   14    8   10   21                                                  
CONECT   15    6   16   19                                                  
CONECT   16    8   15   20                                                  
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19    1   15                                                       
CONECT   20    2   16                                                       
CONECT   21   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

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3D PDB for NP0335834 (Moracin F)
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SMILES for NP0335834 (Moracin F)
COC1=C(OC)C=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1
Download
INCHI for NP0335834 (Moracin F)
InChI=1S/C16H14O5/c1-19-15-6-10-5-13(21-14(10)8-16(15)20-2)9-3-11(17)7-12(18)4-9/h3-8,17-18H,1-2H3
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Synonyms
ValueSource
2-(3,5-Dihydroxyphenyl)-5,6-dimethoxybenzofuranHMDB
Chemical FormulaC16H14O5
Average Mass286.2794 Da
Monoisotopic Mass286.08412 Da
IUPAC Name5-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol
Traditional Name5-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C16H14O5/c1-19-15-6-10-5-13(21-14(10)8-16(15)20-2)9-3-11(17)7-12(18)4-9/h3-8,17-18H,1-2H3
InChI KeyMQRQKQBOYQLFAI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
Class2-arylbenzofuran flavonoids  
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids  
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
    • 

  • 2-phenylbenzofuran
    • 

  • Phenylbenzofuran
    • 

  • Benzofuran
    • 

  • Resorcinol
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.28ALOGPS
logP2.78ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)8.82ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity76.8 m³·mol⁻¹ChemAxon
Polarizability30.25 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033309  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011333  
KNApSAcK IDNot Available
Chemspider ID4478095  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319889  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available