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Showing NP-Card for 3',4',7-Trihydroxyisoflavan (NP0339439)

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Record Information
Version2.0
Created at2024-09-11 21:51:47 UTC
Updated at2024-09-11 21:51:47 UTC
NP-MRD IDNP0339439
Secondary Accession NumbersNone
Natural Product Identification
Common Name3',4',7-Trihydroxyisoflavan
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339439 (3',4',7-Trihydroxyisoflavan)


  Mrv2104 05272300242D          

 19 21  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
    1.8154   -2.3204    0.0000 O   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
 17 19  1  0  0  0  0
M  END
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3D MOL for NP0339439 (3',4',7-Trihydroxyisoflavan)

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3D SDF for NP0339439 (3',4',7-Trihydroxyisoflavan)

  Mrv2104 05272300242D          

 19 21  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
    1.8154   -2.3204    0.0000 O   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
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C2CC(COC2=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H14O4/c16-12-3-1-10-5-11(8-19-15(10)7-12)9-2-4-13(17)14(18)6-9/h1-4,6-7,11,16-18H,5,8H2

> <INCHI_KEY>
BXUZHRKORIBRMQ-UHFFFAOYNA-N

> <FORMULA>
C15H14O4

> <MOLECULAR_WEIGHT>
258.273

> <EXACT_MASS>
258.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.73974371511024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,2-diol

> <JCHEM_LOGP>
2.888112555666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.9381633853182

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.256566306078083

> <JCHEM_PKA_STRONGEST_BASIC>
-4.855541079429245

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
70.9411

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339439 (3',4',7-Trihydroxyisoflavan)
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PDB for NP0339439 (3',4',7-Trihydroxyisoflavan)
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       3.389  -4.331   0.000  0.00  0.00           O+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                                                       
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   19                                                  
CONECT   18   16                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

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3D PDB for NP0339439 (3',4',7-Trihydroxyisoflavan)
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SMILES for NP0339439 (3',4',7-Trihydroxyisoflavan)
OC1=CC=C2CC(COC2=C1)C1=CC(O)=C(O)C=C1
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INCHI for NP0339439 (3',4',7-Trihydroxyisoflavan)
InChI=1/C15H14O4/c16-12-3-1-10-5-11(8-19-15(10)7-12)9-2-4-13(17)14(18)6-9/h1-4,6-7,11,16-18H,5,8H2
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SynonymsNot Available
Chemical FormulaC15H14O4
Average Mass258.2730 Da
Monoisotopic Mass258.08921 Da
IUPAC Name4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,2-diol
Traditional Name4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,2-diol
CAS Registry NumberNot Available
SMILES
OC1=CC=C2CC(COC2=C1)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1/C15H14O4/c16-12-3-1-10-5-11(8-19-15(10)7-12)9-2-4-13(17)14(18)6-9/h1-4,6-7,11,16-18H,5,8H2
InChI KeyBXUZHRKORIBRMQ-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
logP2.89ChemAxon
pKa (Strongest Acidic)9.26ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.94 m³·mol⁻¹ChemAxon
Polarizability26.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available