NP-MRD: Showing NP-Card for 4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid (NP0291770)

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Record Information

Version

2.0

Created at

2022-09-09 22:59:02 UTC

Updated at

2022-09-09 22:59:02 UTC

NP-MRD ID

NP0291770

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid

Description

3,4-Dihydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydro-2H-pyran-6-carboxylic acid belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on 3,4-dihydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydro-2H-pyran-6-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200592D          

 30 33  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    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
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 18 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  2  0  0  0  0
 12 29  1  0  0  0  0
 10 30  1  0  0  0  0
  4 30  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.6204    3.2589    1.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236    2.4822    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9654    2.8956   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    1.1154    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310    0.2928   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421   -1.0924   -0.8210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9187   -1.3191   -2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -1.5048    0.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6669   -2.5329   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327   -0.3310    0.7192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8935    0.1596   -0.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    0.2008   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.7338   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    0.7900   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    0.3104   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    0.3423   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.8220   -1.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -0.1393    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -0.1182    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    1.0211   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    1.0807   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6882   -0.0017   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    0.0407   -0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629   -1.1435    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   -1.1979    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -0.6543    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -0.6892    1.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -0.2253    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -0.2614    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    0.6585    1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7181    3.1421   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6955    0.6707   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3679   -1.7422   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -2.2900   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187   -1.8822    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120   -3.4126    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -0.7356    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    1.1140   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    1.1942   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    1.9182   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454    1.9597   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    0.8870   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395   -1.9900    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129   -2.1088    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -1.0315    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -0.6871    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4 30  1  0
 30 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 28  1  0
 28 27  1  0
 27 26  1  0
 26 18  2  0
 18 16  1  0
 16 17  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 28 29  2  0
 10  8  1  0
  8  9  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  8  6  1  0
 29 12  1  0
 16 15  1  0
 25 19  1  0
  7 34  1  0
  6 33  1  6
  5 32  1  0
 10 37  1  1
 13 38  1  0
 14 39  1  0
 26 45  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 29 46  1  0
  8 35  1  1
  9 36  1  0
  3 31  1  0
M  END


  Mrv1652309102200592D          

 30 33  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    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
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 18 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  2  0  0  0  0
 12 29  1  0  0  0  0
 10 30  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C=C(OC(OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H16O9/c22-11-3-1-10(2-4-11)14-9-28-16-7-12(5-6-13(16)18(14)24)29-21-19(25)15(23)8-17(30-21)20(26)27/h1-9,15,19,21-23,25H,(H,26,27)

> <INCHI_KEY>
XDIWRWQSZCWABS-UHFFFAOYSA-N

> <FORMULA>
C21H16O9

> <MOLECULAR_WEIGHT>
412.35

> <EXACT_MASS>
412.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97022298276744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydro-2H-pyran-6-carboxylic acid

> <JCHEM_LOGP>
1.5215729176666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.963027960564508

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.950565225102309

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4548199874241465

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
102.07480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   18   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   15   29                                                  
CONECT   29   28   12                                                       
CONECT   30   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Value	Source
3,4-Dihydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydro-2H-pyran-6-carboxylate	Generator

Chemical Formula

C₂₁H₁₆O₉

Average Mass

412.3500 Da

Monoisotopic Mass

412.07943 Da

IUPAC Name

3,4-dihydroxy-2-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydro-2H-pyran-6-carboxylic acid

Traditional Name

4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4H-pyran-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C=C(OC(OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C1O)C(O)=O

InChI Identifier

InChI=1S/C21H16O9/c22-11-3-1-10(2-4-11)14-9-28-16-7-12(5-6-13(16)18(14)24)29-21-19(25)15(23)8-17(30-21)20(26)27/h1-9,15,19,21-23,25H,(H,26,27)

InChI Key

XDIWRWQSZCWABS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
1,2-diol
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.52	ChemAxon
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.07 m³·mol⁻¹	ChemAxon
Polarizability	39.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162855076

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid (NP0291770)

MOL for NP0291770 (4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid)

3D MOL for NP0291770 (4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid)

3D SDF for NP0291770 (4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid)

3D-SDF for NP0291770 (4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid)

PDB for NP0291770 (4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid)

3D PDB for NP0291770 (4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid)

SMILES for NP0291770 (4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid)

INCHI for NP0291770 (4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid)

Structure for NP0291770 (4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid)

3D Structure for NP0291770 (4,5-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylic acid)