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Showing NP-Card for Glycyrrhizaisoflavone C (NP0336689)

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Record Information
Version2.0
Created at2024-09-11 07:25:19 UTC
Updated at2024-09-11 07:25:19 UTC
NP-MRD IDNP0336689
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlycyrrhizaisoflavone C
DescriptionGlycyrrhizaisoflavone C belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Glycyrrhizaisoflavone C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Glycyrrhizaisoflavone C has been detected, but not quantified in, herbs and spices and tea. This could make glycyrrhizaisoflavone C a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336689 (Glycyrrhizaisoflavone C)


  Mrv0541 05061308322D          

 27 30  0  0  0  0            999 V2000
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    0.7145    2.0625    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
 26 10  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
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3D MOL for NP0336689 (Glycyrrhizaisoflavone C)

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3D SDF for NP0336689 (Glycyrrhizaisoflavone C)

  Mrv0541 05061308322D          

 27 30  0  0  0  0            999 V2000
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    0.7145    2.0625    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
 26 10  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C(O)=CC2=C1CCC(C)(C)O2)C1=COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-21(2)7-6-13-17(27-21)9-15(23)18(20(13)25-3)14-10-26-16-8-11(22)4-5-12(16)19(14)24/h4-5,8-10,22-23H,6-7H2,1-3H3

> <INCHI_KEY>
IEJGJZLXEWWZHI-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76746887551674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.5967040443333325

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.079821779198426

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.466847761774364

> <JCHEM_PKA_STRONGEST_BASIC>
-4.513103740402236

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
99.59599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336689 (Glycyrrhizaisoflavone C)
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PDB for NP0336689 (Glycyrrhizaisoflavone C)
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      -2.850   2.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.860   0.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   25                                                            
CONECT    4    5   11                                                       
CONECT    5    4   12                                                       
CONECT    6    7   13                                                       
CONECT    7    6   21                                                       
CONECT    8   11   16                                                       
CONECT    9   15   17                                                       
CONECT   10   14   26                                                       
CONECT   11    4    8   22                                                  
CONECT   12    5   16   19                                                  
CONECT   13    6   17   20                                                  
CONECT   14   10   18   19                                                  
CONECT   15    9   18   23                                                  
CONECT   16    8   12   26                                                  
CONECT   17    9   13   27                                                  
CONECT   18   14   15   20                                                  
CONECT   19   12   14   24                                                  
CONECT   20   13   18   25                                                  
CONECT   21    1    2    7   27                                             
CONECT   22   11                                                            
CONECT   23   15                                                            
CONECT   24   19                                                            
CONECT   25    3   20                                                       
CONECT   26   10   16                                                       
CONECT   27   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

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3D PDB for NP0336689 (Glycyrrhizaisoflavone C)
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SMILES for NP0336689 (Glycyrrhizaisoflavone C)
COC1=C(C(O)=CC2=C1CCC(C)(C)O2)C1=COC2=C(C=CC(O)=C2)C1=O
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INCHI for NP0336689 (Glycyrrhizaisoflavone C)
InChI=1S/C21H20O6/c1-21(2)7-6-13-17(27-21)9-15(23)18(20(13)25-3)14-10-26-16-8-11(22)4-5-12(16)19(14)24/h4-5,8-10,22-23H,6-7H2,1-3H3
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SynonymsNot Available
Chemical FormulaC21H20O6
Average Mass368.3799 Da
Monoisotopic Mass368.12599 Da
IUPAC Name7-hydroxy-3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4H-chromen-4-one
Traditional Name7-hydroxy-3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)chromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=C(C(O)=CC2=C1CCC(C)(C)O2)C1=COC2=C(C=CC(O)=C2)C1=O
InChI Identifier
InChI=1S/C21H20O6/c1-21(2)7-6-13-17(27-21)9-15(23)18(20(13)25-3)14-10-26-16-8-11(22)4-5-12(16)19(14)24/h4-5,8-10,22-23H,6-7H2,1-3H3
InChI KeyIEJGJZLXEWWZHI-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 pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassIsoflavonoids  
Sub ClassPyranoisoflavonoids  
Direct ParentPyranoisoflavonoids  
Alternative Parents
Substituents
  • Pyranoisoflavonoid
    • 

  • Isoflavone
    • 

  • Hydroxyisoflavonoid
    • 

  • 2,2-dimethyl-1-benzopyran
    • 

  • Chromone
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Anisole
    • 

  • Pyranone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP4.21ALOGPS
logP3.6ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)6.47ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity99.6 m³·mol⁻¹ChemAxon
Polarizability38.77 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035526  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014218  
KNApSAcK IDNot Available
Chemspider ID8770552  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10595178  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available