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Showing NP-Card for 8-Demethylthymonin (NP0047109)

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Record Information
Version2.0
Created at2022-03-17 20:34:48 UTC
Updated at2022-03-17 20:34:48 UTC
NP-MRD IDNP0047109
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-Demethylthymonin
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047109 (8-Demethylthymonin)


  Mrv0541 02241212572D          

 25 27  0  0  0  0            999 V2000
   -3.6241   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  2  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
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3D MOL for NP0047109 (8-Demethylthymonin)

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3D SDF for NP0047109 (8-Demethylthymonin)

  Mrv0541 02241212572D          

 25 27  0  0  0  0            999 V2000
   -3.6241   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  2  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O1)C(O)=C(OC)C(O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O8/c1-23-11-5-7(3-4-8(11)18)10-6-9(19)12-13(20)14(21)17(24-2)15(22)16(12)25-10/h3-5,10,18,20-22H,6H2,1-2H3

> <INCHI_KEY>
YKXZTXWDLQVGGK-UHFFFAOYSA-N

> <FORMULA>
C17H16O8

> <MOLECULAR_WEIGHT>
348.3041

> <EXACT_MASS>
348.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.11123027170555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.216200197333333

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.985164440079453

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.259243658912926

> <JCHEM_PKA_STRONGEST_BASIC>
-4.166716303981876

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
86.19710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047109 (8-Demethylthymonin)
Download
PDB for NP0047109 (8-Demethylthymonin)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.765  -0.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.099  -1.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.099  -3.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.765  -4.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.431  -3.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.431  -1.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.098  -0.990   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.098  -4.070   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.764  -3.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.764  -1.760   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.430  -4.070   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.097  -3.300   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.430  -5.610   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.097  -6.380   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.237  -5.610   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.237  -4.070   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.098   0.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.765   0.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.432  -0.990   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -9.432  -4.070   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.432  -5.610   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.765  -5.610   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.571  -3.300   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.571  -1.760   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.571  -6.380   0.000  0.00  0.00           O+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10   17                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    7    9                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   16                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   12   15   23                                                  
CONECT   17    7                                                            
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    3   21                                                       
CONECT   21   20                                                            
CONECT   22    4                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
CONECT   25   15                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

Download
3D PDB for NP0047109 (8-Demethylthymonin)
Download
SMILES for NP0047109 (8-Demethylthymonin)
COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O1)C(O)=C(OC)C(O)=C2O
Download
INCHI for NP0047109 (8-Demethylthymonin)
InChI=1S/C17H16O8/c1-23-11-5-7(3-4-8(11)18)10-6-9(19)12-13(20)14(21)17(24-2)15(22)16(12)25-10/h3-5,10,18,20-22H,6H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H16O8
Average Mass348.3041 Da
Monoisotopic Mass348.08452 Da
IUPAC Name5,6,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name5,6,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzopyran-4-one
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O1)C(O)=C(OC)C(O)=C2O
InChI Identifier
InChI=1S/C17H16O8/c1-23-11-5-7(3-4-8(11)18)10-6-9(19)12-13(20)14(21)17(24-2)15(22)16(12)25-10/h3-5,10,18,20-22H,6H2,1-2H3
InChI KeyYKXZTXWDLQVGGK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Thymus vulgarisFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassO-methylated flavonoids  
Direct Parent7-O-methylated flavonoids  
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
    • 

  • 7-methoxyflavonoid-skeleton
    • 

  • Flavanone
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 6-hydroxyflavonoid
    • 

  • 8-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Flavan
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • Methoxyphenol
    • 

  • 1-benzopyran
    • 

  • Chromane
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Aryl alkyl ketone
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Aryl ketone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Ketone
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.35ALOGPS
logP2.22ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)9.26ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.2 m³·mol⁻¹ChemAxon
Polarizability34.11 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007324  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available