NP-MRD: Showing NP-Card for Butyrylmallotochromene (NP0051409)

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Record Information

Version

2.0

Created at

2022-04-27 22:47:18 UTC

Updated at

2022-04-27 22:47:18 UTC

NP-MRD ID

NP0051409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Butyrylmallotochromene

Description

1-{6-[(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}butan-1-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Butyrylmallotochromene is found in Mallotus japonicus . 1-{6-[(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}butan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171519372D          

 34 36  0  0  0  0            999 V2000
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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   -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
    0.7145   -0.4125    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
    0.0000    0.8250    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
    1.4289    0.8250    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   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    3.3000    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
   -1.4289    2.4750    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
   -1.4289    0.8250    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.6674    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
    2.8579    0.0000    0.0000 C   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
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
  6 34  1  0  0  0  0
 27 34  2  0  0  0  0
M  END

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
   -3.7023    3.8726    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302    2.7351    1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    1.4279    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    1.3832    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    2.3702    1.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    0.2223    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.1697    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    1.1768    1.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.9404    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.0610    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.2695    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -0.4531    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -1.3822    1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.2459    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992    0.0147    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313   -0.9634    1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5475    0.6500    0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627    1.1706   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    1.9198   -1.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    1.3812   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    2.3607   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.6395   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    0.8683   -0.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    0.2003   -2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -1.9558    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -3.0787   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.9439   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -0.8087    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255   -0.8072   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -1.7569   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -2.2346    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -1.1791   -2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -2.9108   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -2.9877   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    4.5493    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    4.5170    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    3.5123    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988    2.7085    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    2.7535    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    0.5843    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    1.3861   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    2.0089    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.9002    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -2.1460    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -1.9378    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550   -0.9831    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443   -1.9963    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301   -0.6845    2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728    2.0193   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    1.9052   -3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    3.1474   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    2.8701   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    0.2440   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -0.8424   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816    0.7377   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -3.8606   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6612   -3.2791   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182   -1.6161   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -2.1540    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829   -1.1532   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543   -1.7187   -2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182   -0.1352   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070   -3.7466   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -3.8656   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
  9 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  2  0
 28  6  1  0
 22 11  1  0
 34 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END


  Mrv1533004171519372D          

 34 36  0  0  0  0            999 V2000
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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   -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
    0.7145   -0.4125    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
    0.0000    0.8250    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
    1.4289    0.8250    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   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    3.3000    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
   -1.4289    2.4750    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
   -1.4289    0.8250    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.6674    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
    2.8579    0.0000    0.0000 C   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
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
  6 34  1  0  0  0  0
 27 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0051409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)C1=C(O)C(CC2=C(O)C(C(C)=O)=C(O)C(C)=C2OC)=C(O)C2=C1OC(C)(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3

> <INCHI_KEY>
KQDGTUWOPKXJII-UHFFFAOYSA-N

> <FORMULA>
C26H30O8

> <MOLECULAR_WEIGHT>
470.518

> <EXACT_MASS>
470.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.402912835768575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}butan-1-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
6.317551631333332

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.797808334506861

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.093578117342257

> <JCHEM_PKA_STRONGEST_BASIC>
-4.607079673928196

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
129.6501

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrylmallotochromene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   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  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.573   1.246   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.185  -2.043   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.195  -3.757   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   34                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   11   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    9   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33    6   27                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₈

Average Mass

470.5180 Da

Monoisotopic Mass

470.19407 Da

IUPAC Name

1-{6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}butan-1-one

Traditional Name

butyrylmallotochromene

CAS Registry Number

Not Available

SMILES

CCCC(=O)C1=C(O)C(CC2=C(O)C(C(C)=O)=C(O)C(C)=C2OC)=C(O)C2=C1OC(C)(C)C=C2

InChI Identifier

InChI=1S/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3

InChI Key

KQDGTUWOPKXJII-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mallotus japonicus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
2,2-dimethyl-1-benzopyran
Butyrophenone
Benzopyran
Methoxyphenol
1-benzopyran
Acetophenone
Phenoxy compound
Anisole
Benzoyl
O-cresol
P-cresol
Phenol ether
Resorcinol
Methoxybenzene
Aryl alkyl ketone
Phenol
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

1-benzopyran (CHEBI:3248 )

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	4.06	ALOGPS
logP	6.32	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.65 m³·mol⁻¹	ChemAxon
Polarizability	49.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002418

Chemspider ID

Not Available

KEGG Compound ID

C08997

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

189457

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Butyrylmallotochromene (NP0051409)

MOL for NP0051409 (Butyrylmallotochromene)

3D MOL for NP0051409 (Butyrylmallotochromene)

3D SDF for NP0051409 (Butyrylmallotochromene)

3D-SDF for NP0051409 (Butyrylmallotochromene)

PDB for NP0051409 (Butyrylmallotochromene)

3D PDB for NP0051409 (Butyrylmallotochromene)

SMILES for NP0051409 (Butyrylmallotochromene)

INCHI for NP0051409 (Butyrylmallotochromene)

Structure for NP0051409 (Butyrylmallotochromene)

3D Structure for NP0051409 (Butyrylmallotochromene)