NP-MRD: Showing NP-Card for 2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone (NP0259270)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 01:04:53 UTC

Updated at

2022-09-08 01:04:53 UTC

NP-MRD ID

NP0259270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone

Description

2',4,5,6,7,8,8'-Heptahydroxy-2,6'-dimethoxy-3',7-dimethyl-7'-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-5,6,7,8,9,10-hexahydroanthracen-1-yl)-6,7,8,9-tetrahydro-5H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. 2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone is found in Stemphylium globuliferum. Based on a literature review very few articles have been published on 2',4,5,6,7,8,8'-heptahydroxy-2,6'-dimethoxy-3',7-dimethyl-7'-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-5,6,7,8,9,10-hexahydroanthracen-1-yl)-6,7,8,9-tetrahydro-5H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203042D          

 69 77  0  0  0  0            999 V2000
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    5.7158    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    7.8592    2.0625    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
    7.1447    0.8250    0.0000 O   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
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    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
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    4.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5329    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723    5.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    1.6585    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 51 57  1  0  0  0  0
 57 58  2  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 55 66  1  0  0  0  0
 66 67  1  0  0  0  0
 37 68  1  0  0  0  0
  5 68  1  0  0  0  0
 68 69  2  0  0  0  0
M  END

     RDKit          3D

109117  0  0  0  0  0  0  0  0999 V2000
   -4.6028    4.3490   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573    3.0798    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787    2.6259    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    3.4672    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    3.1198    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    1.8854    1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501    1.0004    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.1898    2.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    1.4041    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    0.4942    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551    0.4994    2.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156    1.3673    3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436    1.5546    4.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -0.3493    2.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978   -1.2032    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3675   -2.0184    1.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579   -1.1635    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545   -0.3090    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842   -0.2797   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    0.5133   -1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180   -1.1262   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -1.9281   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8679   -2.0017   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8380   -2.7821   -0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -2.7913   -3.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6784   -3.3323   -2.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318   -1.8945   -4.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6700   -2.6440   -5.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -1.0310   -4.5501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5942   -1.2995   -5.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    0.3203   -4.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -1.0957   -3.4209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4198   -2.2054   -3.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.5071    1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    0.3860    2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    2.4005    1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    3.6454    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549    4.4925    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    4.1382    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    5.0691    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    2.8933    2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    2.4927    2.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    2.0273    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.7176    2.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    0.5425    4.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    1.6283    4.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    1.4054    6.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.7150    4.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.8137    3.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548   -3.0166    4.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -1.6321    2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -0.3436    1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -0.2081    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.9456    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -1.3027   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -2.5110    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -2.7280    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -3.8877    2.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -3.6049   -0.6980 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3023   -4.6712    0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394   -3.1861   -1.5992 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9265   -4.0746   -2.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566   -1.7911   -2.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1197   -1.6822   -3.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504   -1.0462   -1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -1.1199   -1.7666 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6779    0.2331   -2.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    4.0195    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    5.1472    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232    5.1723    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    4.5456   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435    4.3981   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    4.4353   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -1.0022    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219    0.9230    4.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    2.6203    4.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883    1.4504    5.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866   -0.3664    3.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8494   -2.6839    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453   -3.5588   -3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3581   -2.9102   -3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559   -1.2632   -4.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125   -3.6016   -5.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -2.3350   -6.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -0.5421   -6.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -1.1249   -6.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409    0.6866   -3.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -0.1598   -3.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.8081   -4.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    5.4787    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392    5.0124    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    6.1058    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289    4.7977    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    1.5804    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    1.0695    6.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.6557    6.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    2.3558    6.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   -0.8514    5.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -3.9171    4.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -3.9697   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -5.2300   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9070   -3.3757   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803   -4.3139   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330   -1.5670   -4.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493   -2.5909   -3.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012   -0.8208   -3.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7004   -1.5336   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -1.6199   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    0.4664   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  6
 29 32  1  0
 32 33  1  0
 22 23  1  0
 23 24  2  0
  6 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  2  0
 56 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  1  1
 63 66  1  0
 66 67  1  0
 56 57  1  0
 57 58  2  0
 37 68  1  0
 68 69  2  0
  9  3  1  0
 18 10  1  0
 32 21  1  0
 43 36  1  0
 52 44  1  0
 66 55  1  0
 68  5  1  0
 23 17  1  0
 57 51  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  4 73  1  0
  8 74  1  0
 13 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 16 79  1  0
 25 80  1  6
 26 81  1  0
 27 82  1  1
 28 83  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 32 88  1  1
 33 89  1  0
 38 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 42 94  1  0
 47 95  1  0
 47 96  1  0
 47 97  1  0
 48 98  1  0
 50 99  1  0
 59100  1  6
 60101  1  0
 61102  1  1
 62103  1  0
 64104  1  0
 64105  1  0
 64106  1  0
 65107  1  0
 66108  1  6
 67109  1  0
M  END


  Mrv1652309082203042D          

 69 77  0  0  0  0            999 V2000
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    5.7158    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    7.8592    2.0625    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
    7.1447    0.8250    0.0000 O   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
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    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
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    4.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5329    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723    5.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    1.6585    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 51 57  1  0  0  0  0
 57 58  2  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 55 66  1  0  0  0  0
 66 67  1  0  0  0  0
 37 68  1  0  0  0  0
  5 68  1  0  0  0  0
 68 69  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0259270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(O)=C1C1=C(OC)C=C(O)C3=C1C(=O)C1=C(C(O)C(O)C(C)(O)C1O)C3=O)C(=O)C1=C(C=C(C)C(O)=C1C1=C(OC)C=C(O)C3=C1C(=O)C1=C(C(O)C(O)C(C)(O)C1O)C3=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H40O21/c1-11-7-12-19(26(33(11)51)24-18(69-6)10-15(50)22-28(24)40(58)32-30(38(22)56)42(60)46(64)48(3,66)44(32)62)35(53)20-13(34(12)52)8-16(67-4)25(36(20)54)23-17(68-5)9-14(49)21-27(23)39(57)31-29(37(21)55)41(59)45(63)47(2,65)43(31)61/h7-10,41-46,49-51,54,59-66H,1-6H3

> <INCHI_KEY>
PVDRYVWUAFTKGP-UHFFFAOYSA-N

> <FORMULA>
C48H40O21

> <MOLECULAR_WEIGHT>
952.827

> <EXACT_MASS>
952.206208308

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
93.0555835632106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',4,5,6,7,8,8'-heptahydroxy-2,6'-dimethoxy-3',7-dimethyl-7'-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-5,6,7,8,9,10-hexahydroanthracen-1-yl)-6,7,8,9-tetrahydro-5H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone

> <JCHEM_LOGP>
0.4263966663333346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.931074213777926

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.2785015735961895

> <JCHEM_PKA_STRONGEST_BASIC>
-3.699444502413911

> <JCHEM_POLAR_SURFACE_AREA>
372.87

> <JCHEM_REFRACTIVITY>
236.42460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)-6',8'-dihydro-5'H-[1,1'-bianthracene]-9,9',10,10'-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.378   7.567   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      21.339   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      21.339   9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.661  10.420   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.682  10.420   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.241   2.604   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.096   3.556   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.527   2.987   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.517   1.273   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   68                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   21   33                                                  
CONECT   33   32                                                            
CONECT   34    6   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38   68                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36   44                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   57                                                  
CONECT   52   51   44   53                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   66                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   51   58                                                  
CONECT   58   57                                                            
CONECT   59   56   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63   55   67                                                  
CONECT   67   66                                                            
CONECT   68   37    5   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₄₀O₂₁

Average Mass

952.8270 Da

Monoisotopic Mass

952.20621 Da

IUPAC Name

2',4,5,6,7,8,8'-heptahydroxy-2,6'-dimethoxy-3',7-dimethyl-7'-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-5,6,7,8,9,10-hexahydroanthracen-1-yl)-6,7,8,9-tetrahydro-5H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone

Traditional Name

2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)-6',8'-dihydro-5'H-[1,1'-bianthracene]-9,9',10,10'-tetrone

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1C1=C(OC)C=C(O)C3=C1C(=O)C1=C(C(O)C(O)C(C)(O)C1O)C3=O)C(=O)C1=C(C=C(C)C(O)=C1C1=C(OC)C=C(O)C3=C1C(=O)C1=C(C(O)C(O)C(C)(O)C1O)C3=O)C2=O

InChI Identifier

InChI=1S/C48H40O21/c1-11-7-12-19(26(33(11)51)24-18(69-6)10-15(50)22-28(24)40(58)32-30(38(22)56)42(60)46(64)48(3,66)44(32)62)35(53)20-13(34(12)52)8-16(67-4)25(36(20)54)23-17(68-5)9-14(49)21-27(23)39(57)31-29(37(21)55)41(59)45(63)47(2,65)43(31)61/h7-10,41-46,49-51,54,59-66H,1-6H3

InChI Key

PVDRYVWUAFTKGP-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
Stemphylium globuliferum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Anisole
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Cyclitol or derivatives
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Ketone
Ether
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	0.43	ChemAxon
pKa (Strongest Acidic)	6.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	372.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	236.42 m³·mol⁻¹	ChemAxon
Polarizability	93.06 Å³	ChemAxon
Number of Rings	9	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

163043832

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone (NP0259270)

MOL for NP0259270 (2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D MOL for NP0259270 (2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D SDF for NP0259270 (2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D-SDF for NP0259270 (2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

PDB for NP0259270 (2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D PDB for NP0259270 (2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

SMILES for NP0259270 (2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

INCHI for NP0259270 (2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

Structure for NP0259270 (2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D Structure for NP0259270 (2,4',5',6',7',8,8'-heptahydroxy-2',6-dimethoxy-3,7'-dimethyl-7-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5h-anthracen-1-yl)-6',8'-dihydro-5'h-[1,1'-bianthracene]-9,9',10,10'-tetrone)