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Showing NP-Card for Moracin K (NP0049823)

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Record Information
Version2.0
Created at2022-03-17 21:18:42 UTC
Updated at2022-03-17 21:18:42 UTC
NP-MRD IDNP0049823
Secondary Accession NumbersNone
Natural Product Identification
Common NameMoracin K
DescriptionMoracin K belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Moracin K is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Moracin K has been detected, but not quantified in, fruits and mulberries. Moracin K is found in Fusarium solani, Morus alba , Morus mesozygia and Morus sp.. This could make moracin K a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049823 (Moracin K)


  Mrv0541 05061312332D          

 24 27  0  0  0  0            999 V2000
   -0.0439    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    3.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040    2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255    4.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    2.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -0.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  4  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
Download

3D MOL for NP0049823 (Moracin K)

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3D SDF for NP0049823 (Moracin K)

  Mrv0541 05061312332D          

 24 27  0  0  0  0            999 V2000
   -0.0439    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    3.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040    2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255    4.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    2.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -0.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  4  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=C(O)C=C3C=C(OC3=C2C=C1)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-19(2)4-3-14-17-11(7-15(22)18(14)24-19)8-16(23-17)10-5-12(20)9-13(21)6-10/h3-9,20-22H,1-2H3

> <INCHI_KEY>
HRYWITBPMMQCBB-UHFFFAOYSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.3273

> <EXACT_MASS>
324.099773622

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8145434894506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-hydroxy-7,7-dimethyl-7H-furo[2,3-f]chromen-2-yl}benzene-1,3-diol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.689523139333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.249384634094172

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.633457081667801

> <JCHEM_PKA_STRONGEST_BASIC>
-3.020944127536852

> <JCHEM_POLAR_SURFACE_AREA>
83.06

> <JCHEM_REFRACTIVITY>
90.24890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-hydroxy-7,7-dimethylfuro[2,3-f]chromen-2-yl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0049823 (Moracin K)
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PDB for NP0049823 (Moracin K)
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      -0.082   3.984   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.020   2.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.395   4.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.856   4.389   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.427   6.121   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.832   3.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.829   0.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.053   2.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.093   6.204   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.475   4.581   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.557   1.867   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.736   6.932   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.141   4.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.207   3.128   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.290   0.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.166   3.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.746   3.176   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.479   1.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.128   3.032   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.688   8.471   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.498   3.937   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.562  -0.895   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.740   4.352   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.939   1.723   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3    4   14                                                       
CONECT    4    3   19                                                       
CONECT    5   10   12                                                       
CONECT    6   10   13                                                       
CONECT    7   11   15                                                       
CONECT    8   11   16                                                       
CONECT    9   12   13                                                       
CONECT   10    5    6   16                                                  
CONECT   11    7    8   17                                                  
CONECT   12    5    9   20                                                  
CONECT   13    6    9   21                                                  
CONECT   14    3   17   18                                                  
CONECT   15    7   18   22                                                  
CONECT   16    8   10   23                                                  
CONECT   17   11   14   23                                                  
CONECT   18   14   15   24                                                  
CONECT   19    1    2    4   24                                             
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   15                                                            
CONECT   23   16   17                                                       
CONECT   24   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

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3D PDB for NP0049823 (Moracin K)
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SMILES for NP0049823 (Moracin K)
CC1(C)OC2=C(O)C=C3C=C(OC3=C2C=C1)C1=CC(O)=CC(O)=C1
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INCHI for NP0049823 (Moracin K)
InChI=1S/C19H16O5/c1-19(2)4-3-14-17-11(7-15(22)18(14)24-19)8-16(23-17)10-5-12(20)9-13(21)6-10/h3-9,20-22H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H16O5
Average Mass324.3273 Da
Monoisotopic Mass324.09977 Da
IUPAC Name5-{5-hydroxy-7,7-dimethyl-7H-furo[2,3-f]chromen-2-yl}benzene-1,3-diol
Traditional Name5-{5-hydroxy-7,7-dimethylfuro[2,3-f]chromen-2-yl}benzene-1,3-diol
CAS Registry Number73338-90-6
SMILES
CC1(C)OC2=C(O)C=C3C=C(OC3=C2C=C1)C1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C19H16O5/c1-19(2)4-3-14-17-11(7-15(22)18(14)24-19)8-16(23-17)10-5-12(20)9-13(21)6-10/h3-9,20-22H,1-2H3
InChI KeyHRYWITBPMMQCBB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Fusarium solaniFungi
MorusFooDB
Morus albaPlant
Morus mesozygiaLOTUS Database
Morus sp.Plant
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
    • 

  • 2,2-dimethyl-1-benzopyran
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Benzofuran
    • 

  • Resorcinol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • 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
logP3.82ALOGPS
logP3.69ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.63ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity90.25 m³·mol⁻¹ChemAxon
Polarizability34.81 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041296  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021213  
KNApSAcK IDC00036155  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound118726653  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available