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Showing NP-Card for 4',7-Dihydroxy-6-methoxyisoflavan (NP0339440)

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Record Information
Version2.0
Created at2024-09-11 21:52:11 UTC
Updated at2024-09-11 21:52:11 UTC
NP-MRD IDNP0339440
Secondary Accession NumbersNone
Natural Product Identification
Common Name4',7-Dihydroxy-6-methoxyisoflavan
Description Based on a literature review very few articles have been published on 4',7-Dihydroxy-6-methoxyisoflavan.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339440 (4',7-Dihydroxy-6-methoxyisoflavan)


  Mrv2104 05272300242D          

 20 22  0  0  0  0            999 V2000
    0.3864    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -0.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  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
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
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3D MOL for NP0339440 (4',7-Dihydroxy-6-methoxyisoflavan)

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3D SDF for NP0339440 (4',7-Dihydroxy-6-methoxyisoflavan)

  Mrv2104 05272300242D          

 20 22  0  0  0  0            999 V2000
    0.3864    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -0.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  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
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2OCC(CC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5,7-8,12,17-18H,6,9H2,1H3

> <INCHI_KEY>
UIGOOLXQMJUBBW-UHFFFAOYNA-N

> <FORMULA>
C16H16O4

> <MOLECULAR_WEIGHT>
272.3

> <EXACT_MASS>
272.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.89171087145063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.0340066116666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.480815035071178

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.87730963728059

> <JCHEM_PKA_STRONGEST_BASIC>
-4.55823304501348

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
75.42340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339440 (4',7-Dihydroxy-6-methoxyisoflavan)
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PDB for NP0339440 (4',7-Dihydroxy-6-methoxyisoflavan)
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       0.721   1.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.721   0.289   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.612  -0.481   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.946   0.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.280  -0.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.613   0.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.613   1.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.280   2.599   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.946   1.829   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.612   2.599   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.947   2.599   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.055  -2.021   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.055  -0.481   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.389   0.289   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.722  -0.481   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.722  -2.021   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.389  -2.791   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.056  -2.791   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.947  -0.481   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.281   0.289   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    1    9                                                       
CONECT   11    7                                                            
CONECT   12   13   17                                                       
CONECT   13    2   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   12   16                                                       
CONECT   18   16                                                            
CONECT   19    6   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for NP0339440 (4',7-Dihydroxy-6-methoxyisoflavan)
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SMILES for NP0339440 (4',7-Dihydroxy-6-methoxyisoflavan)
COC1=C(O)C=C2OCC(CC2=C1)C1=CC=C(O)C=C1
Download
INCHI for NP0339440 (4',7-Dihydroxy-6-methoxyisoflavan)
InChI=1/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5,7-8,12,17-18H,6,9H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H16O4
Average Mass272.3000 Da
Monoisotopic Mass272.10486 Da
IUPAC Name3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol
Traditional Name3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C2OCC(CC2=C1)C1=CC=C(O)C=C1
InChI Identifier
InChI=1/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5,7-8,12,17-18H,6,9H2,1H3
InChI KeyUIGOOLXQMJUBBW-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
logP3.03ChemAxon
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.42 m³·mol⁻¹ChemAxon
Polarizability28.89 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 IDNot Available
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