NP-MRD: Showing NP-Card for Atalanine (NP0051201)

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Record Information

Version

2.0

Created at

2022-04-27 22:36:20 UTC

Updated at

2022-04-27 22:36:20 UTC

NP-MRD ID

NP0051201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Atalanine

Description

Atalanine belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Atalanine is found in Atalantia ceylanica. Based on a literature review very few articles have been published on Atalanine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200362D          

 45 51  0  0  1  0            999 V2000
   -6.4302   -1.2375    0.0000 C   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
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877   -6.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8672   -6.2557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5316   -5.5020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7246   -5.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4547   -6.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8672   -7.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297   -6.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    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   -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
   -2.8579   -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
   -1.4289   -1.6500    0.0000 C   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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   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
   -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
   -2.1434   -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   -2.4750    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
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  6  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 45  1  0  0  0  0
M  END

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
    8.3608    2.0829    2.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760    1.6374    1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0652    1.1008    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5556    0.6825   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7584    0.1420   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2925   -0.2594   -2.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891    0.0445   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -0.4814   -2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9403   -0.8841   -3.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -0.5814   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -1.1293   -2.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.2198   -2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -0.8046   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8181   -3.6407    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -2.7755    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -2.8314    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -3.6696    2.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -1.9449    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -1.9555    2.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836   -2.9051    3.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856   -1.0317    1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894   -0.1143    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318   -0.0752    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -1.0123    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -1.0147    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823   -0.2243   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -1.8755    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535    1.0474   -0.7887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6269    2.0133   -0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    1.8764   -0.2281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5486    2.6384   -1.3073 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.5336    3.5915   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3710   -0.2641   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9727    0.8319    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8836    0.4814    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    1.0090    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129    2.7879    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.6970    3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6132    0.7510   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072   -0.6463   -3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -1.4438   -3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7598   -2.6108    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -4.2687    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1738   -1.0555    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -0.1709   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5324    0.6120   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 12 13  2  0
 13 14  1  0
 14 15  1  0
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 31 29  1  0
 29 30  1  0
 29 28  1  0
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 32 34  1  0
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 38 26  1  0
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 34 35  1  0
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 13 39  1  0
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 16 15  1  0
 19 31  1  0
 22 28  1  0
 26 27  1  0
  1 46  1  0
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  6 50  1  0
 11 51  1  0
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 30 58  1  0
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 35 64  1  6
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 37 68  1  0
 37 69  1  0
 37 70  1  0
 40 71  1  0
 43 72  1  0
 43 73  1  0
 43 74  1  0
 45 75  1  0
M  END


  Mrv1652304282200362D          

 45 51  0  0  1  0            999 V2000
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   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -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
   -2.8579   -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
   -1.4289   -1.6500    0.0000 C   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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   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
   -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
   -2.1434   -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   -2.4750    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
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  6  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C3=CC=C(OC4=C5N(C)C6=C7[C@H](O)[C@H](OC7=CC(O)=C6C(=O)C5=CC=C4)C(C)C)C(O)=C3N(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3/t33-,34+/m0/s1

> <INCHI_KEY>
PLAXYWZLYBHIDB-SZAHLOSFSA-N

> <FORMULA>
C34H30N2O9

> <MOLECULAR_WEIGHT>
610.619

> <EXACT_MASS>
610.195130554

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
63.72615184907406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(1S,2R)-1,5-dihydroxy-11-methyl-6-oxo-2-(propan-2-yl)-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}-1,5-dihydroxy-3-methoxy-10-methyl-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
6.271875232666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.557288798457014

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.726077871720542

> <JCHEM_PKA_STRONGEST_BASIC>
-3.463474629987276

> <JCHEM_POLAR_SURFACE_AREA>
149.23

> <JCHEM_REFRACTIVITY>
164.9002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atalanine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0     -12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -14.350 -11.516   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -12.819 -11.677   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.192 -10.270   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.686  -9.950   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -12.049 -13.011   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.819 -14.345   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.509 -13.011   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   20                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15    9   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   13   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    3   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34   45                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32   38                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   29   40                                                  
CONECT   40   39   26   41                                                  
CONECT   41   40                                                            
CONECT   42   38                                                            
CONECT   43   35   44                                                       
CONECT   44   43                                                            
CONECT   45   33                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₀N₂O₉

Average Mass

610.6190 Da

Monoisotopic Mass

610.19513 Da

IUPAC Name

6-{[(1S,2R)-1,5-dihydroxy-11-methyl-6-oxo-2-(propan-2-yl)-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}-1,5-dihydroxy-3-methoxy-10-methyl-9,10-dihydroacridin-9-one

Traditional Name

atalanine

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=CC=C(OC4=C5N(C)C6=C7[C@H](O)[C@H](OC7=CC(O)=C6C(=O)C5=CC=C4)C(C)C)C(O)=C3N(C)C2=C1

InChI Identifier

InChI=1S/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3/t33-,34+/m0/s1

InChI Key

PLAXYWZLYBHIDB-SZAHLOSFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Atalantia ceylanica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Diaryl ether
Dihydroquinolone
8-hydroxyquinoline
Dihydroquinoline
Coumaran
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyridine
Benzenoid
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Oxacycle
Ether
Azacycle
Alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acridines (CHEBI:2902 )
Acridone alkaloids (C10644 )

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	4.79	ALOGPS
logP	6.27	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.73	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	164.9 m³·mol⁻¹	ChemAxon
Polarizability	63.73 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

C00002138

Chemspider ID

4445139

KEGG Compound ID

C10644

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281833

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Atalanine (NP0051201)

MOL for NP0051201 (Atalanine)

3D MOL for NP0051201 (Atalanine)

3D SDF for NP0051201 (Atalanine)

3D-SDF for NP0051201 (Atalanine)

PDB for NP0051201 (Atalanine)

3D PDB for NP0051201 (Atalanine)

SMILES for NP0051201 (Atalanine)

INCHI for NP0051201 (Atalanine)

Structure for NP0051201 (Atalanine)

3D Structure for NP0051201 (Atalanine)