NP-MRD: Showing NP-Card for 1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione (NP0263572)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 06:47:39 UTC

Updated at

2022-09-08 06:47:39 UTC

NP-MRD ID

NP0263572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione

Description

1',5-Bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10,10'-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',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione is found in Bulbine frutescens. 1',5-Bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10,10'-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519352D          

 63 70  0  0  0  0            999 V2000
   -3.0122   -8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -8.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   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
   -1.0909   -6.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -6.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -7.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -7.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -8.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338   -7.4454    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
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
   -0.7145   -6.1875    0.0000 C   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
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -8.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -7.4250    0.0000 O   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
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    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  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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 37 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 57 61  2  0  0  0  0
 50 61  1  0  0  0  0
 61 62  1  0  0  0  0
 30 63  1  0  0  0  0
 14 63  1  0  0  0  0
 20 63  2  0  0  0  0
M  END

     RDKit          3D

 99106  0  0  0  0  0  0  0  0999 V2000
    6.2544    4.1942   -3.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479    2.7909   -3.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    2.0663   -2.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741    2.7755   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    2.1099   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    2.8414    1.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    0.7447    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    0.0819    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -0.1558    2.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    0.2680    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.7713    3.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -1.1890    3.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.7907    4.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -0.9489    2.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -0.3239    1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -0.0901    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    0.4756   -0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.4903    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -0.2426   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -0.6365   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -1.2539    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -1.6996    0.3602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9774   -3.1575    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -3.6781    1.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -5.0306    1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -5.8900    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -5.3720   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -6.1334   -1.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -3.9903   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -3.4986   -1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -4.2481   -2.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -2.1445   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -1.7341   -3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -2.5573   -4.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565   -0.5327   -3.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030    0.2593   -2.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    1.5376   -2.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -0.1691   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172    0.6417   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7478    0.3736    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023   -0.7588    0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1538    1.1728    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188    2.2632    1.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009    3.0935    3.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714    2.8660    3.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    2.5838    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963    3.7522    1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    4.2305    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493    4.4474    2.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    1.7703    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    1.9902   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281   -1.3439   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -1.5006    1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -2.0949    2.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -1.1109    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -1.3498    2.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -1.9133    3.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    0.0404   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -1.3018   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.7094   -2.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850   -0.0017   -3.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    0.7270   -4.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938   -1.2361   -3.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8296    4.6520   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    4.5626   -3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7745    4.5481   -4.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    3.8565   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790    2.3372    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    1.3257    2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687   -0.0465    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974   -0.3150    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   -0.9599    4.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -2.1512    5.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.2484   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -0.4324   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -1.1657    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -3.0396    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -5.4114    3.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -6.9310    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945   -7.1338   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -2.3187   -5.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049   -0.2030   -4.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    2.0570   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692    1.4115   -3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732    2.2123   -3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3397   -0.9354    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832    0.9082    2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1364    3.6941    4.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8446    2.8423    3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9500    1.9158    4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    5.2234    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    3.5578    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    4.5322    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    2.4383   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -2.4023    3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -2.0529   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586    1.2678   -5.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508    1.4327   -4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    0.0084   -5.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 44  1  0
 44 43  1  0
 43 42  2  0
 42 40  1  0
 40 41  1  0
 40 39  2  0
 39 50  1  0
 50 51  1  0
 50 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 39 38  1  0
 38 36  2  0
 36 37  1  0
 36 35  1  0
 35 33  2  0
 33 34  1  0
 33 32  1  0
 32 52  2  0
 52 22  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 16  1  0
 16 17  2  0
 16 15  1  0
 15 14  2  0
 14 12  1  0
 12 13  1  0
 12 11  2  0
 11  9  1  0
  9 10  1  0
  9  8  2  0
  8  7  1  0
  7  5  2  0
  5  6  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  3 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 60 58  2  0
 58 59  1  0
 14 56  1  0
 56 57  2  0
 56 55  1  0
 55 53  2  0
 53 54  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 46 43  1  0
 52 38  1  0
 53 21  1  0
 29 23  1  0
 30 32  1  0
 55 18  1  0
  8 15  1  0
 58  7  1  0
 45 88  1  0
 45 89  1  0
 45 90  1  0
 42 87  1  0
 41 86  1  0
 51 94  1  0
 48 91  1  0
 48 92  1  0
 48 93  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 35 82  1  0
 34 81  1  0
 22 76  1  1
 20 75  1  0
 19 74  1  0
 13 73  1  0
 11 72  1  0
 10 69  1  0
 10 70  1  0
 10 71  1  0
  6 68  1  0
  4 67  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
 62 97  1  0
 62 98  1  0
 62 99  1  0
 59 96  1  0
 54 95  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  0
 28 80  1  0
M  END


  Mrv1533004231519352D          

 63 70  0  0  0  0            999 V2000
   -3.0122   -8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -8.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   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
   -1.0909   -6.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -6.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -7.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -7.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -8.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338   -7.4454    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
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
   -0.7145   -6.1875    0.0000 C   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
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -8.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -7.4250    0.0000 O   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
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    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  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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 37 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 57 61  2  0  0  0  0
 50 61  1  0  0  0  0
 61 62  1  0  0  0  0
 30 63  1  0  0  0  0
 14 63  1  0  0  0  0
 20 63  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0263572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(C(O)=C1C(C)=O)C1=C(C)C=C(O)C2=C1C(C1=CC=C3C(=O)C4=C(C(O)=CC(C)=C4C4=C(O)C=C(OC)C(C(C)=O)=C4O)C(=O)C3=C1O)C1=CC=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H36O15/c1-16-12-24(52)39-41(30(16)37-26(54)14-28(62-5)32(18(3)49)45(37)58)34(20-8-7-9-23(51)35(20)47(39)60)21-10-11-22-36(43(21)56)48(61)40-25(53)13-17(2)31(42(40)44(22)57)38-27(55)15-29(63-6)33(19(4)50)46(38)59/h7-15,34,51-56,58-59H,1-6H3

> <INCHI_KEY>
RZVXPJMOIKHWFB-UHFFFAOYSA-N

> <FORMULA>
C48H36O15

> <MOLECULAR_WEIGHT>
852.801

> <EXACT_MASS>
852.205420459

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
85.33967120151944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
10.510153827333333

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.050657337644242

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.42592113932068

> <JCHEM_PKA_STRONGEST_BASIC>
-5.154695646722971

> <JCHEM_POLAR_SURFACE_AREA>
265.65

> <JCHEM_REFRACTIVITY>
229.98330000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -5.623 -16.409   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.121 -16.165   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.036 -12.151   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.703 -11.381   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.036 -13.691   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.766 -14.562   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.676 -16.041   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.623 -13.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.036 -16.771   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.000 -21.560   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7   15   63                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   63                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29   31   63                                                  
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   49                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34   42                                                  
CONECT   42   41   31   43                                                  
CONECT   43   42                                                            
CONECT   44   38   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   37   50                                                  
CONECT   50   49   51   61                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   57   50   62                                                  
CONECT   62   61                                                            
CONECT   63   30   14   20                                                  
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₃₆O₁₅

Average Mass

852.8010 Da

Monoisotopic Mass

852.20542 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C(O)=C1C(C)=O)C1=C(C)C=C(O)C2=C1C(C1=CC=C3C(=O)C4=C(C(O)=CC(C)=C4C4=C(O)C=C(OC)C(C(C)=O)=C4O)C(=O)C3=C1O)C1=CC=CC(O)=C1C2=O

InChI Identifier

InChI=1S/C48H36O15/c1-16-12-24(52)39-41(30(16)37-26(54)14-28(62-5)32(18(3)49)45(37)58)34(20-8-7-9-23(51)35(20)47(39)60)21-10-11-22-36(43(21)56)48(61)40-25(53)13-17(2)31(42(40)44(22)57)38-27(55)15-29(63-6)33(19(4)50)46(38)59/h7-15,34,51-56,58-59H,1-6H3

InChI Key

RZVXPJMOIKHWFB-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
Bulbine frutescens	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

Anthraquinone
9,10-anthraquinone
Alkyl-phenylketone
Methoxyphenol
Acetophenone
Phenylketone
Phenoxy compound
Benzoyl
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Resorcinol
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	5.05	ALOGPS
logP	10.51	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5.43	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	265.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	229.98 m³·mol⁻¹	ChemAxon
Polarizability	85.34 Å³	ChemAxon
Number of Rings	8	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

74320850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione (NP0263572)

MOL for NP0263572 (1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione)

3D MOL for NP0263572 (1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione)

3D SDF for NP0263572 (1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione)

3D-SDF for NP0263572 (1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione)

PDB for NP0263572 (1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione)

3D PDB for NP0263572 (1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione)

SMILES for NP0263572 (1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione)

INCHI for NP0263572 (1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione)

Structure for NP0263572 (1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione)

3D Structure for NP0263572 (1',5-bis(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-1,4',5',8-tetrahydroxy-2',6-dimethyl-9'h-[2,9'-bianthracene]-9,10,10'-trione)