NP-MRD: Showing NP-Card for 1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone (NP0282710)

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Record Information

Version

2.0

Created at

2022-09-09 09:39:24 UTC

Updated at

2022-09-09 09:39:24 UTC

NP-MRD ID

NP0282710

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone

Description

Mallotojaponol belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone is found in Mallotus japonicus. Mallotojaponol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502032D          

 34 35  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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 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   -2.4750    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
   -0.7145   -2.8875    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
   -0.0000   -4.1250    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
   -2.1434   -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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    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
   -3.5724   -0.4125    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  2  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
   -3.5551   -2.7681    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -1.7059    0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -0.3962    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    0.3628    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -0.2134    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    1.6454    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    2.3724    1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    2.1768   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    3.5453   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    4.3517    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    4.0482   -1.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    1.3896   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    2.0528   -2.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195    0.0809   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -0.6607   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.1113   -1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -0.2815   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.0900   -1.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.7370   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.2284   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839    0.8988    0.6538 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9429    1.6241    0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    1.7275    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    2.3373    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    0.9109    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    2.7600   -0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -2.0872   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -2.5856   -0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -2.9837   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -4.4281   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -4.8974   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -5.2770   -1.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -2.4990   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -3.3370   -1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666   -3.7040    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4117   -2.8012    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -2.7545   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -1.1604    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673    0.4880    3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746   -0.3511    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349    1.9883    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8016    3.9610    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    4.5450    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504    5.3772   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.7413   -3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215   -1.5684   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -0.1106   -2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    1.7233   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    1.0595   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -0.1354   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    0.1271    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    2.2666    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    3.2752    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    2.5563    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    1.5683    2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -0.1516    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    1.3254    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    1.0362   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    3.6308    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -2.0099   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -4.5765    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -4.6669   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -6.0367   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -4.2763   -1.6012 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
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 19 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 29 33  2  0
 33 34  1  0
 14  3  1  0
 33 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  1
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 34 64  1  0
M  END


  Mrv1533004171502032D          

 34 35  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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 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   -2.4750    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
   -0.7145   -2.8875    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
   -0.0000   -4.1250    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
   -2.1434   -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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    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
   -3.5724   -0.4125    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  2  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282710

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(O)=C(C(C)=O)C(O)=C1CC1=C(O)C(CC(O)C(C)(C)O)=C(O)C(C(C)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O10/c1-9-18(28)16(10(2)25)22(32)14(23(9)34-6)7-12-19(29)13(8-15(27)24(4,5)33)21(31)17(11(3)26)20(12)30/h15,27-33H,7-8H2,1-6H3

> <INCHI_KEY>
CJYWXYKMJMRSBY-UHFFFAOYSA-N

> <FORMULA>
C24H30O10

> <MOLECULAR_WEIGHT>
478.494

> <EXACT_MASS>
478.183897166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.26496043331233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
4.206386584333332

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8286740889809385

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.184293465762152

> <JCHEM_PKA_STRONGEST_BASIC>
-3.094111934516615

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
124.60009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone

> <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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -5.390   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  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.708  -6.027   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.875  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.795  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   16   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₁₀

Average Mass

478.4940 Da

Monoisotopic Mass

478.18390 Da

IUPAC Name

1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethan-1-one

Traditional Name

1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(O)=C(C(C)=O)C(O)=C1CC1=C(O)C(CC(O)C(C)(C)O)=C(O)C(C(C)=O)=C1O

InChI Identifier

InChI=1S/C24H30O10/c1-9-18(28)16(10(2)25)22(32)14(23(9)34-6)7-12-19(29)13(8-15(27)24(4,5)33)21(31)17(11(3)26)20(12)30/h15,27-33H,7-8H2,1-6H3

InChI Key

CJYWXYKMJMRSBY-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

Species Name	Source	Reference
Mallotus japonicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Alkyl-phenylketone
Diphenylmethane
Acylphloroglucinol derivative
Methoxyphenol
Acetophenone
Benzenetriol
Phenylketone
Phloroglucinol derivative
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
O-cresol
P-cresol
Phenol ether
Resorcinol
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Phenol
Toluene
Vinylogous acid
Tertiary alcohol
1,2-diol
Ketone
Secondary alcohol
Ether
Polyol
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.67	ALOGPS
logP	4.21	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	124.6 m³·mol⁻¹	ChemAxon
Polarizability	48.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

181427

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone (NP0282710)

MOL for NP0282710 (1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone)

3D MOL for NP0282710 (1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone)

3D SDF for NP0282710 (1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone)

3D-SDF for NP0282710 (1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone)

PDB for NP0282710 (1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone)

3D PDB for NP0282710 (1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone)

SMILES for NP0282710 (1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone)

INCHI for NP0282710 (1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone)

Structure for NP0282710 (1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone)

3D Structure for NP0282710 (1-(3-{[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone)