NP-MRD: Showing NP-Card for 1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione (NP0312487)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 09:18:36 UTC

Updated at

2022-09-11 09:18:36 UTC

NP-MRD ID

NP0312487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione

Description

1,4',5',6,9-Pentahydroxy-2',6-dimethyl-5,6,7,8,9',10'-hexahydro-[2,9'-bianthracene]-8,10'-dione belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. 1,4',5',6,9-Pentahydroxy-2',6-dimethyl-5,6,7,8,9',10'-hexahydro-[2,9'-bianthracene]-8,10'-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121520502D          

 37 42  0  0  0  0            999 V2000
    3.5724   -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
    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
    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 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
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   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
    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
    6.4302   -5.3625    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -8.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -8.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    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
    3.5724   -6.1875    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
    5.0013   -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
    5.7158   -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 O   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
    5.0013   -2.8875    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
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  2  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
  2 37  1  0  0  0  0
M  END

     RDKit          3D

 61 66  0  0  0  0  0  0  0  0999 V2000
   -2.0571    3.9736   -2.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    2.8795   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    2.6963   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    1.6645   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697    1.5201   -1.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    0.8039   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    0.9901   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    2.0415   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.1546    0.7534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1066   -0.3091    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -1.3171   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391   -1.7403   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -1.1781   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -1.6397   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -1.0872   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997   -0.0709    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    0.3978    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    1.4079    1.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.1622    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    0.2816    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    1.2840    1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444    0.4898    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926    0.8488    2.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949    0.6054    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226   -0.5247   -0.8237 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3814    0.0018   -2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481   -1.1829   -0.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534   -1.5497   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -0.9022    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -1.7245    2.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -2.7130    2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343   -2.9723    2.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709   -2.1528    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549   -2.3638    1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -1.1136    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -0.2627    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998   -0.4498   -0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    4.9604   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    4.0587   -3.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    3.7283   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636    3.3329   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0208    0.9573   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227    2.1616   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364    0.8684    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   -1.8015   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -2.5404   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -2.4393   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    1.8880    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    1.8875    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650    1.5535   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    0.7703    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -0.7782   -2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    0.1637   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375    0.8938   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6670   -1.0913    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658   -2.3900   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453   -2.0843   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -1.5088    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -3.3549    3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129   -3.7586    3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2851   -2.1016    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6 36  1  0
 36 37  2  0
 36 35  1  0
 35 33  2  0
 33 34  1  0
 33 32  1  0
 32 31  2  0
 31 30  1  0
 30 29  2  0
 29  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 28  1  0
 28 25  1  0
 25 26  1  0
 25 27  1  1
 25 24  1  0
 24 22  1  0
 22 23  2  0
 22 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  9  7  1  0
  7  8  2  0
  8  2  1  0
  7  6  1  0
 29 35  1  0
 20 10  1  0
 19 13  1  0
 16 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  5 42  1  0
 34 61  1  0
 32 60  1  0
 31 59  1  0
 30 58  1  0
  9 44  1  1
 11 45  1  0
 12 46  1  0
 14 47  1  0
 28 56  1  0
 28 57  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 24 50  1  0
 24 51  1  0
 18 48  1  0
 21 49  1  0
  8 43  1  0
M  END


  Mrv0541 04121520502D          

 37 42  0  0  0  0            999 V2000
    3.5724   -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
    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
    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 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
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   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
    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
    6.4302   -5.3625    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -8.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -8.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    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
    3.5724   -6.1875    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
    5.0013   -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
    5.7158   -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 O   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
    5.0013   -2.8875    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
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  2  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3=CC=C4C=C5CC(C)(O)CC(=O)C5=C(O)C4=C3O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O7/c1-13-8-18-24(16-4-3-5-19(31)25(16)29(36)26(18)20(32)9-13)17-7-6-14-10-15-11-30(2,37)12-21(33)22(15)28(35)23(14)27(17)34/h3-10,24,31-32,34-35,37H,11-12H2,1-2H3

> <INCHI_KEY>
CRFFDOCRZLJJLO-UHFFFAOYSA-N

> <FORMULA>
C30H24O7

> <MOLECULAR_WEIGHT>
496.515

> <EXACT_MASS>
496.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
51.89338547706442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,8-dihydroxy-3-methyl-10-(1,6,9-trihydroxy-6-methyl-8-oxo-5,6,7,8-tetrahydroanthracen-2-yl)-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
6.568251446333333

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.471912637656263

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.748672070416705

> <JCHEM_PKA_STRONGEST_BASIC>
-2.931707839094729

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
138.79369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-dihydroxy-3-methyl-10-(1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-10H-anthracen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.326 -15.810   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.346 -15.810   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   36                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17   36                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   20   34                                                  
CONECT   34   33   17   35                                                  
CONECT   35   34                                                            
CONECT   36   16    6   37                                                  
CONECT   37   36    2                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₄O₇

Average Mass

496.5150 Da

Monoisotopic Mass

496.15220 Da

IUPAC Name

1,8-dihydroxy-3-methyl-10-(1,6,9-trihydroxy-6-methyl-8-oxo-5,6,7,8-tetrahydroanthracen-2-yl)-9,10-dihydroanthracen-9-one

Traditional Name

1,8-dihydroxy-3-methyl-10-(1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-10H-anthracen-9-one

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3=CC=C4C=C5CC(C)(O)CC(=O)C5=C(O)C4=C3O)C2=C1

InChI Identifier

InChI=1S/C30H24O7/c1-13-8-18-24(16-4-3-5-19(31)25(16)29(36)26(18)20(32)9-13)17-7-6-14-10-15-11-30(2,37)12-21(33)22(15)28(35)23(14)27(17)34/h3-10,24,31-32,34-35,37H,11-12H2,1-2H3

InChI Key

CRFFDOCRZLJJLO-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 anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
1-naphthol
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Vinylogous acid
Tertiary alcohol
Ketone
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.95	ALOGPS
logP	6.57	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	138.79 m³·mol⁻¹	ChemAxon
Polarizability	51.89 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

187911

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione (NP0312487)

MOL for NP0312487 (1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione)

3D MOL for NP0312487 (1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione)

3D SDF for NP0312487 (1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione)

3D-SDF for NP0312487 (1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione)

PDB for NP0312487 (1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione)

3D PDB for NP0312487 (1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione)

SMILES for NP0312487 (1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione)

INCHI for NP0312487 (1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione)

Structure for NP0312487 (1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione)

3D Structure for NP0312487 (1,4',5',6,9-pentahydroxy-2',6-dimethyl-5,7-dihydro-9'h-[2,9'-bianthracene]-8,10'-dione)