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Showing NP-Card for Dihydroglycitein (NP0339417)

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Record Information
Version2.0
Created at2024-09-11 21:44:01 UTC
Updated at2024-09-11 21:44:01 UTC
NP-MRD IDNP0339417
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydroglycitein
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339417 (Dihydroglycitein)


  Mrv2104 05272300162D          

 21 23  0  0  0  0            999 V2000
    2.1096   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
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3D MOL for NP0339417 (Dihydroglycitein)

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3D SDF for NP0339417 (Dihydroglycitein)

  Mrv2104 05272300162D          

 21 23  0  0  0  0            999 V2000
    2.1096   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2OCC(C(=O)C2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C16H14O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-7,12,17-18H,8H2,1H3

> <INCHI_KEY>
HEZSALBPROZVOO-UHFFFAOYNA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.283

> <EXACT_MASS>
286.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.87860546310053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
2.2235521700000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.515659510163184

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.204948900447087

> <JCHEM_PKA_STRONGEST_BASIC>
-4.587152087919364

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
76.1588

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339417 (Dihydroglycitein)
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PDB for NP0339417 (Dihydroglycitein)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       3.938  -2.842   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.604  -2.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.604  -0.532   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.938   0.238   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.272  -0.532   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.272  -2.072   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.063  -2.072   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.063  -0.532   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.271   0.238   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.271   1.778   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.063   2.548   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.398   2.548   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.064   1.778   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.730   2.548   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.397   1.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.397   0.238   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.730  -0.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.064   0.238   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.398  -0.532   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.398  -2.072   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.605  -2.842   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   21                                                  
CONECT    7    8                                                            
CONECT    8    7    9   16                                                  
CONECT    9    3    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   15                                                       
CONECT   12   13                                                            
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16    8   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    6                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

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3D PDB for NP0339417 (Dihydroglycitein)
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SMILES for NP0339417 (Dihydroglycitein)
COC1=C(O)C=C2OCC(C(=O)C2=C1)C1=CC=C(O)C=C1
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INCHI for NP0339417 (Dihydroglycitein)
InChI=1/C16H14O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-7,12,17-18H,8H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H14O5
Average Mass286.2830 Da
Monoisotopic Mass286.08412 Da
IUPAC Name7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-2,3-dihydro-1-benzopyran-4-one
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C2OCC(C(=O)C2=C1)C1=CC=C(O)C=C1
InChI Identifier
InChI=1/C16H14O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-7,12,17-18H,8H2,1H3
InChI KeyHEZSALBPROZVOO-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP2.22ChemAxon
pKa (Strongest Acidic)8.2ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.16 m³·mol⁻¹ChemAxon
Polarizability28.88 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available