NP-MRD: Showing NP-Card for 2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one (NP0330624)

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Record Information

Version

2.0

Created at

2022-09-12 16:09:13 UTC

Updated at

2022-09-12 16:09:13 UTC

NP-MRD ID

NP0330624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one

Description

2-(2,4-Dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. 2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one is found in Morus alba. 2-(2,4-Dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151518102D          

 56 62  0  0  0  0            999 V2000
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652   -2.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -5.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  1  0  0  0  0
 10 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  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
  6 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
  2 56  1  0  0  0  0
M  END

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
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   -7.8738    0.8958    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4686    2.0670    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2151    1.0896   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5474    0.1169   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035    0.5023   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -0.0424   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -1.1971    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -1.2322    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940   -2.3926    2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561   -3.5413    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491   -4.7201    2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293   -3.5343    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -2.3879   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -2.3922   -1.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    0.4959   -0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    1.4954   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    1.9382   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.5007   -0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0271    2.0123   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    2.2489   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    2.7398   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    1.6906    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    0.2321    0.6494 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3920   -0.2810   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -0.3161    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -0.2478    1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -0.4289    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512   -0.6916    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -0.7793   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -0.5907   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3652   -1.0674   -1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993   -0.9885   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1460   -0.3834   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    1.1271   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5360   -0.7659    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2326   -0.8755    0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    0.2341    0.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1866   -0.8415    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -2.0897    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -3.2267    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -3.2443    2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -4.4276    2.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -2.0600    2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -0.8749    1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    0.2210    2.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    3.0437   -1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0715    3.1282   -2.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5973    2.0445   -3.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2012   -0.5211    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4940   -0.4992    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9397   -1.2878    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7134    2.8888    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7327    2.4015    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3960    1.7722    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1118    2.1405   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6755   -0.8524   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0136    0.0493   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -0.3259    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   -2.4043    3.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302   -4.9163    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454   -4.4603   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -3.2372   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    2.3341    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    1.9803   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    2.6420   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    2.1751   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    3.7919   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    1.7214    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    2.1204    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1814   -2.0947   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442   -0.3003   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6212    1.4296   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5748   -0.9214    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2487    0.0361    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9252   -1.6812   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3933   -2.1253    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -4.1783    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004151518102D          

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 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
  2 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(OC2=C(C3C=C(C)CC(C3C3=CC=C(O)C=C3O)C(=O)C3=CC=C4OC(C)(C)CCC4=C3O)C(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H44O11/c1-21(2)6-9-29-42(54)39-35(51)20-34(50)38(44(39)55-43(29)26-11-8-24(47)19-33(26)49)30-16-22(3)17-31(37(30)25-10-7-23(46)18-32(25)48)41(53)28-12-13-36-27(40(28)52)14-15-45(4,5)56-36/h6-8,10-13,16,18-20,30-31,37,46-52H,9,14-15,17H2,1-5H3

> <INCHI_KEY>
UUPCIQMERCEMQB-UHFFFAOYSA-N

> <FORMULA>
C45H44O11

> <MOLECULAR_WEIGHT>
760.836

> <EXACT_MASS>
760.288362237

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
79.27258772197104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
9.171297034333332

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.793787316424538

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.343389761314585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.951299490771663

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
214.11780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.868  -4.459   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.660   3.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.681   3.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.535 -10.171   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7   48                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23                                                            
CONECT   25   15   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37   27   39                                                  
CONECT   39   38                                                            
CONECT   40    9   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    8   46                                                  
CONECT   46   45    5   47                                                  
CONECT   47   46                                                            
CONECT   48    6   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   48   55                                                  
CONECT   55   54                                                            
CONECT   56    2                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₄₄O₁₁

Average Mass

760.8360 Da

Monoisotopic Mass

760.28836 Da

IUPAC Name

2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(OC2=C(C3C=C(C)CC(C3C3=CC=C(O)C=C3O)C(=O)C3=CC=C4OC(C)(C)CCC4=C3O)C(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1O

InChI Identifier

InChI=1S/C45H44O11/c1-21(2)6-9-29-42(54)39-35(51)20-34(50)38(44(39)55-43(29)26-11-8-24(47)19-33(26)49)30-16-22(3)17-31(37(30)25-10-7-23(46)18-32(25)48)41(53)28-12-13-36-27(40(28)52)14-15-45(4,5)56-36/h6-8,10-13,16,18-20,30-31,37,46-52H,9,14-15,17H2,1-5H3

InChI Key

UUPCIQMERCEMQB-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
Morus alba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

8-prenylated flavones

Alternative Parents

Substituents

3-prenylated flavone
8-prenylated flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Stilbene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Resorcinol
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Aldehyde
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	5.84	ALOGPS
logP	9.17	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	6.34	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	214.12 m³·mol⁻¹	ChemAxon
Polarizability	79.27 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

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

5319884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one (NP0330624)

MOL for NP0330624 (2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

3D MOL for NP0330624 (2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

3D SDF for NP0330624 (2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

3D-SDF for NP0330624 (2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

PDB for NP0330624 (2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

3D PDB for NP0330624 (2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

SMILES for NP0330624 (2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

INCHI for NP0330624 (2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

Structure for NP0330624 (2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

3D Structure for NP0330624 (2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)