NP-MRD: Showing NP-Card for 1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione (NP0163069)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 21:36:30 UTC

Updated at

2022-09-02 21:36:30 UTC

NP-MRD ID

NP0163069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione

Description

1',4,5,8'-Tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10-trione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione is found in Asphodelus ramosus. 1',4,5,8'-Tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504012D          

 46 52  0  0  0  0            999 V2000
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   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
    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
    2.1434   -6.1875    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   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
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   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
    2.1434   -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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    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
    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
    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
    4.2868   -2.4750    0.0000 C   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 O   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
  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
  2 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 28 46  1  0  0  0  0
 34 46  2  0  0  0  0
M  END

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
   -5.1757   -4.4431    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -3.6981    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298   -4.3189   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -3.6373   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -4.2658   -2.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -2.3235   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -1.6705   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -2.3811    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -0.2665    0.1477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2559    0.5864    1.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0715    1.9256    0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    2.8594    1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013    2.8937    1.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4829    4.0657    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471    1.7399    0.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8147    1.5064    0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    0.4460    0.9954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2803    0.3399    2.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    0.0662   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    1.1225    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    1.5426    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.9968   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    1.4438   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    2.4353   -1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    3.0016   -2.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    2.8692   -2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    2.3572   -1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5554    2.8618   -2.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944    1.3603   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    0.9148   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -0.1289    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.5159    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180   -0.7066    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -1.6903    2.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -2.2669    2.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323   -1.8586    2.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -0.8544    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5601   -0.4982    1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -0.2780    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601    0.7708   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089    1.1483   -0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.0663   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.5842   -2.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.5416   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -1.7865   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -2.3795   -2.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0288   -3.7727    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -4.8926    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753   -5.2347    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -5.3422   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -5.2054   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -2.0105    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    0.1516   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    0.5501    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    3.8257    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    2.5436    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026    2.8252    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8127    4.3338    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    1.9567   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2531    1.2901   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -0.2942    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139   -0.0268    2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    1.5479    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    2.3584    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    3.5229   -3.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    2.2282   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    3.7765   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    3.6563   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725    2.6873   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627   -2.0088    2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -3.0442    3.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634   -2.3330    3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0448    0.1157    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -1.2984   -2.9270 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 45  1  0
 45 46  2  0
 45 44  1  0
 44 42  2  0
 42 43  1  0
 42 22  1  0
 22 21  2  0
 21 20  1  0
 20 19  2  0
 19  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  9  7  1  0
  7  8  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
  8  2  1  0
 30 23  1  0
 39 33  1  0
  7  6  1  0
 40 29  1  0
 19 44  1  0
 17 10  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  5 51  1  0
 43 74  1  0
 21 64  1  0
 20 63  1  0
  9 53  1  6
 10 54  1  1
 12 55  1  0
 12 56  1  0
 13 57  1  1
 14 58  1  0
 15 59  1  6
 16 60  1  0
 17 61  1  6
 18 62  1  0
  8 52  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 38 73  1  0
M  END


  Mrv1533004241504012D          

 46 52  0  0  0  0            999 V2000
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   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
    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
    2.1434   -6.1875    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   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
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   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
    2.1434   -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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    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
    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
    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
    4.2868   -2.4750    0.0000 C   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 O   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
  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
  2 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 28 46  1  0  0  0  0
 34 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0163069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(O)C(=CC=C3C(C3OCC(O)C(O)C3O)C2=C1)C1=C(C)C=C(O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H28O11/c1-12-8-17-23(35-34(45)31(42)21(39)11-46-35)14-6-7-16(29(40)26(14)32(43)25(17)19(37)9-12)22-13(2)10-20(38)27-28(22)30(41)15-4-3-5-18(36)24(15)33(27)44/h3-10,21,23,31,34-40,42,45H,11H2,1-2H3

> <INCHI_KEY>
HRQJSMLTAPMJAN-UHFFFAOYSA-N

> <FORMULA>
C35H28O11

> <MOLECULAR_WEIGHT>
624.598

> <EXACT_MASS>
624.163161722

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
63.59179671212056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[1,8-dihydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxyoxan-2-yl)-9,10-dihydroanthracen-2-yl]-4,5-dihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
6.125072191000001

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.010059538990456

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.517750672430496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.522293933259104

> <JCHEM_POLAR_SURFACE_AREA>
202.04999999999998

> <JCHEM_REFRACTIVITY>
165.2881

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1,8-dihydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxyoxan-2-yl)-10H-anthracen-2-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   26                                                  
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   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24                                                            
CONECT   26   16    6   27                                                  
CONECT   27   26    2                                                       
CONECT   28   12   29   46                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   46                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   37   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   28   34                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₂₈O₁₁

Average Mass

624.5980 Da

Monoisotopic Mass

624.16316 Da

IUPAC Name

1-[1,8-dihydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxyoxan-2-yl)-9,10-dihydroanthracen-2-yl]-4,5-dihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione

Traditional Name

1-[1,8-dihydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxyoxan-2-yl)-10H-anthracen-2-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)C3=C(O)C(=CC=C3C(C3OCC(O)C(O)C3O)C2=C1)C1=C(C)C=C(O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O

InChI Identifier

InChI=1S/C35H28O11/c1-12-8-17-23(35-34(45)31(42)21(39)11-46-35)14-6-7-16(29(40)26(14)32(43)25(17)19(37)9-12)22-13(2)10-20(38)27-28(22)30(41)15-4-3-5-18(36)24(15)33(27)44/h3-10,21,23,31,34-40,42,45H,11H2,1-2H3

InChI Key

HRQJSMLTAPMJAN-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
Asphodelus ramosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Polyol
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.24	ALOGPS
logP	6.13	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.52	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	202.05 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	165.29 m³·mol⁻¹	ChemAxon
Polarizability	63.59 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	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

73825288

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione (NP0163069)

MOL for NP0163069 (1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione)

3D MOL for NP0163069 (1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione)

3D SDF for NP0163069 (1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione)

3D-SDF for NP0163069 (1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione)

PDB for NP0163069 (1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione)

3D PDB for NP0163069 (1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione)

SMILES for NP0163069 (1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione)

INCHI for NP0163069 (1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione)

Structure for NP0163069 (1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione)

3D Structure for NP0163069 (1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione)