NP-MRD: Showing NP-Card for Aflavarin (NP0139268)

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Record Information

Version

1.0

Created at

2022-06-29 19:46:47 UTC

Updated at

2022-06-29 19:46:47 UTC

NP-MRD ID

NP0139268

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aflavarin

Description

Aflavarin belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Aflavarin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261503242D          

 33 36  0  0  0  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -2.1434   -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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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 C   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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    1.2375    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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 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
    0.0000   -1.6500    0.0000 O   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    7.0780    1.5297    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    0.8619    0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548    0.5488    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -0.1054   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.4182   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -1.0751   -2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -1.3808   -2.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -0.0550    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.3331   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -0.9819   -1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -0.3921   -2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.0688    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -0.2317    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.4363    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -2.4067    1.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -3.6331    2.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -1.7103    1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.8136    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516   -1.1562    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    0.3775    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    1.3110   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811    1.0372   -0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504    2.0071   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539    2.5174   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    2.7447   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195    3.8306   -0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    1.8711   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    0.6931    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.7214    2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    1.0784    3.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.9603    2.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    0.6164    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    0.9164    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    2.5692    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    1.0089    2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    1.5243    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403   -0.3747   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.3391   -2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -2.0178   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -2.0621   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -0.9420   -3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -0.4049   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    0.6527   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -3.5942    3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -4.1175    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -4.3302    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -2.6651    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543   -2.1817    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7689   -0.5146    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -1.2684   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2942    1.6406   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294    2.9368   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865    2.1992   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    3.2780   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    1.4407    2.2903 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
  6  7  1  0
  5  8  2  0
  8 32  1  0
 32 31  1  0
 31 29  1  0
 29 30  2  0
 29 12  1  0
 12  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
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 18 20  1  0
 20 28  2  0
 28 27  1  0
 27 25  1  0
 25 26  2  0
 25 24  1  0
 24 21  2  0
 21 22  1  0
 22 23  1  0
 32 33  2  0
 33  3  1  0
  9  8  1  0
 28 13  1  0
 21 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 24 54  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 33 55  1  0
M  END


  Mrv1533004261503242D          

 33 36  0  0  0  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -2.1434   -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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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 C   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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    1.2375    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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 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
    0.0000   -1.6500    0.0000 O   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0139268

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CO)=C2C(OC(=O)C(=C2OC)C2=C(OC)C=C(C)C3=C2OC(=O)C=C3OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O9/c1-11-6-14(29-3)20(23-18(11)15(30-4)9-17(26)33-23)21-22(31-5)19-12(10-25)7-13(28-2)8-16(19)32-24(21)27/h6-9,25H,10H2,1-5H3

> <INCHI_KEY>
PQHCPIZEGQBDDY-UHFFFAOYSA-N

> <FORMULA>
C24H22O9

> <MOLECULAR_WEIGHT>
454.431

> <EXACT_MASS>
454.126382288

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.81905453788663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[5-(hydroxymethyl)-4,7-dimethoxy-2-oxo-2H-chromen-3-yl]-4,7-dimethoxy-5-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
1.4108512813333332

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.608647529215528

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9699775707211273

> <JCHEM_POLAR_SURFACE_AREA>
109.75000000000003

> <JCHEM_REFRACTIVITY>
119.56179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[5-(hydroxymethyl)-4,7-dimethoxy-2-oxochromen-3-yl]-4,7-dimethoxy-5-methylchromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -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       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13    8   17                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   30                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   17   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₂O₉

Average Mass

454.4310 Da

Monoisotopic Mass

454.12638 Da

IUPAC Name

8-[5-(hydroxymethyl)-4,7-dimethoxy-2-oxo-2H-chromen-3-yl]-4,7-dimethoxy-5-methyl-2H-chromen-2-one

Traditional Name

8-[5-(hydroxymethyl)-4,7-dimethoxy-2-oxochromen-3-yl]-4,7-dimethoxy-5-methylchromen-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(CO)=C2C(OC(=O)C(=C2OC)C2=C(OC)C=C(C)C3=C2OC(=O)C=C3OC)=C1

InChI Identifier

InChI=1S/C24H22O9/c1-11-6-14(29-3)20(23-18(11)15(30-4)9-17(26)33-23)21-22(31-5)19-12(10-25)7-13(28-2)8-16(19)32-24(21)27/h6-9,25H,10H2,1-5H3

InChI Key

PQHCPIZEGQBDDY-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 pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Isoflav-3-enone skeleton
Coumarin
Benzopyran
1-benzopyran
Anisole
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic alcohol
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	2.74	ALOGPS
logP	1.41	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.56 m³·mol⁻¹	ChemAxon
Polarizability	45.82 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

44584646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Aflavarin (NP0139268)

MOL for NP0139268 (Aflavarin)

3D MOL for NP0139268 (Aflavarin)

3D SDF for NP0139268 (Aflavarin)

3D-SDF for NP0139268 (Aflavarin)

PDB for NP0139268 (Aflavarin)

3D PDB for NP0139268 (Aflavarin)

SMILES for NP0139268 (Aflavarin)

INCHI for NP0139268 (Aflavarin)

Structure for NP0139268 (Aflavarin)

3D Structure for NP0139268 (Aflavarin)