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Showing NP-Card for 2,5-dihydroxy-7-methoxy-3-methylchromen-4-one (NP0309159)

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Record Information
Version1.0
Created at2022-09-11 03:32:40 UTC
Updated at2022-09-11 03:32:40 UTC
NP-MRD IDNP0309159
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,5-dihydroxy-7-methoxy-3-methylchromen-4-one
Description 2,5-dihydroxy-7-methoxy-3-methylchromen-4-one is found in Gladiolus gandavensis.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0309159 (2,5-dihydroxy-7-methoxy-3-methylchromen-4-one)


  Mrv1652309112205322D          

 16 17  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
    0.0000   -1.6500    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    1.4289   -1.6500    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
M  END
Download

3D MOL for NP0309159 (2,5-dihydroxy-7-methoxy-3-methylchromen-4-one)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.4120   -0.0239    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    0.2879   -0.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.2421   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    0.5412   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    0.5084   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.8220   -3.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    0.1622   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.0961   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126    0.3704   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -0.2520    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   -0.3011    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.5446    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -0.9047    2.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -0.4789    1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -0.1510    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -0.0987    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -0.1407    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373   -0.9857    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    0.7717    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.8062   -2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    0.8840   -3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   -0.8186   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    0.7558    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -0.8067    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.4101    3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -0.3315    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 13 25  1  0
 16 26  1  0
M  END
Download

3D SDF for NP0309159 (2,5-dihydroxy-7-methoxy-3-methylchromen-4-one)


  Mrv1652309112205322D          

 16 17  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
    0.0000   -1.6500    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    1.4289   -1.6500    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309159

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c1-5-10(13)9-7(12)3-6(15-2)4-8(9)16-11(5)14/h3-4,12,14H,1-2H3

> <INCHI_KEY>
SILFOZPAPXMAKS-UHFFFAOYSA-N

> <FORMULA>
C11H10O5

> <MOLECULAR_WEIGHT>
222.196

> <EXACT_MASS>
222.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.406700266093175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dihydroxy-7-methoxy-3-methyl-4H-chromen-4-one

> <JCHEM_LOGP>
2.3897760286666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.314978337178342

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0881671566237925

> <JCHEM_PKA_STRONGEST_BASIC>
-4.778292343982246

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
65.3678

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxy-7-methoxy-3-methylchromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0309159 (2,5-dihydroxy-7-methoxy-3-methylchromen-4-one)

Download
PDB for NP0309159 (2,5-dihydroxy-7-methoxy-3-methylchromen-4-one)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    7   16                                                  
CONECT   16   15    3                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0309159 (2,5-dihydroxy-7-methoxy-3-methylchromen-4-one)
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SMILES for NP0309159 (2,5-dihydroxy-7-methoxy-3-methylchromen-4-one)
COC1=CC(O)=C2C(=O)C(C)=C(O)OC2=C1
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INCHI for NP0309159 (2,5-dihydroxy-7-methoxy-3-methylchromen-4-one)
InChI=1S/C11H10O5/c1-5-10(13)9-7(12)3-6(15-2)4-8(9)16-11(5)14/h3-4,12,14H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H10O5
Average Mass222.1960 Da
Monoisotopic Mass222.05282 Da
IUPAC Name2,5-dihydroxy-7-methoxy-3-methyl-4H-chromen-4-one
Traditional Name2,5-dihydroxy-7-methoxy-3-methylchromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC(O)=C2C(=O)C(C)=C(O)OC2=C1
InChI Identifier
InChI=1S/C11H10O5/c1-5-10(13)9-7(12)3-6(15-2)4-8(9)16-11(5)14/h3-4,12,14H,1-2H3
InChI KeySILFOZPAPXMAKS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Gladiolus gandavensisLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP2.39ChemAxon
pKa (Strongest Acidic)5.09ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.37 m³·mol⁻¹ChemAxon
Polarizability21.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]