NP-MRD: Showing NP-Card for Ustilanthracin A (NP0019266)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 04:49:51 UTC

Updated at

2021-07-15 17:30:31 UTC

NP-MRD ID

NP0019266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ustilanthracin A

Provided By

NPAtlas

Description

Ustilanthracin A is found in Ustilaginoidea virens. Based on a literature review very few articles have been published on Ustilanthracin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120153D          

 54 57  0  0  0  0            999 V2000
   10.1120   -0.6354    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528   -0.3157    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469   -1.1504   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -0.8132   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -1.6241   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -1.6333   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -2.8168   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8179   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -1.3265   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -0.6236   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    0.6186    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    1.1805    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    2.5182    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.4385    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    0.9878    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    1.3818    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    2.5219    0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    0.8220   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.5475    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.9553   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -0.2910   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.9849   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.2319   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -0.4286   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -1.1812   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -2.3044   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072   -0.5841   -0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5876    0.5521   -0.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9913    1.2634   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7863    0.2687    0.1493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2669   -0.2343    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    0.5463    2.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480   -1.5965    1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    1.4129   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7355    0.2552    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   -1.3858    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -1.1609   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501    0.6300    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -2.0809   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    0.1239    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224   -2.5786   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -2.3155   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    2.4275    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.8463    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    3.3069    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.8407    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    2.5274    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -2.6651   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7592    0.7219   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673    2.3134   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936    1.3240   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4409   -0.4824   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911    1.2358    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -2.3054    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  0  0  0  0
 14  8  1  0  0  0  0
 24 18  1  0  0  0  0
 25 10  1  0  0  0  0
 34 20  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  9 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 15 46  1  0  0  0  0
 19 47  1  0  0  0  0
 23 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   10.1120   -0.6354    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528   -0.3157    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469   -1.1504   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -0.8132   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -1.6241   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -1.6333   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -2.8168   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8179   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -1.3265   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -0.6236   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    0.6186    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    1.1805    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    2.5182    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.4385    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    0.9878    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    1.3818    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    2.5219    0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    0.8220   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.5475    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.9553   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -0.2910   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.9849   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.2319   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -0.4286   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -1.1812   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -2.3044   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072   -0.5841   -0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5876    0.5521   -0.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9913    1.2634   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7863    0.2687    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669   -0.2343    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    0.5463    2.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480   -1.5965    1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    1.4129   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7355    0.2552    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   -1.3858    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -1.1609   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501    0.6300    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -2.0809   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    0.1239    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224   -2.5786   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -2.3155   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    2.4275    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.8463    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    3.3069    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.8407    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    2.5274    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -2.6651   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7592    0.7219   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673    2.3134   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936    1.3240   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4409   -0.4824   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911    1.2358    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -2.3054    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 21 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 14  8  1  0
 24 18  1  0
 25 10  1  0
 34 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  9 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 19 47  1  0
 23 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
 33 54  1  0
M  END


  Mrv1652306242120153D          

 54 57  0  0  0  0            999 V2000
   10.1120   -0.6354    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528   -0.3157    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469   -1.1504   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -0.8132   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -1.6241   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -1.6333   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -2.8168   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8179   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -1.3265   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -0.6236   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    0.6186    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    1.1805    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    2.5182    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.4385    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    0.9878    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    1.3818    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    2.5219    0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    0.8220   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.5475    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.9553   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -0.2910   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.9849   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.2319   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -0.4286   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -1.1812   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -2.3044   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072   -0.5841   -0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5876    0.5521   -0.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9913    1.2634   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7863    0.2687    0.1493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2669   -0.2343    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    0.5463    2.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480   -1.5965    1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    1.4129   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7355    0.2552    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   -1.3858    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -1.1609   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501    0.6300    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -2.0809   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    0.1239    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224   -2.5786   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -2.3155   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    2.4275    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.8463    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    3.3069    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.8407    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    2.5274    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -2.6651   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7592    0.7219   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673    2.3134   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936    1.3240   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4409   -0.4824   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911    1.2358    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -2.3054    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  0  0  0  0
 14  8  1  0  0  0  0
 24 18  1  0  0  0  0
 25 10  1  0  0  0  0
 34 20  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  9 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 15 46  1  0  0  0  0
 19 47  1  0  0  0  0
 23 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019266

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]1(OC2=C(O1)C(O[H])=C1C(=O)C3=C(C(=O)C1=C2[H])C(=C(O[H])C(=C3[H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H20O9/c1-4-5-6-7-15(26)12-8-13-18(11(2)20(12)29)21(30)14-9-16-24(23(32)19(14)22(13)31)34-25(3,33-16)10-17(27)28/h4-9,29,32H,10H2,1-3H3,(H,27,28)/b5-4+,7-6+/t25-/m0/s1

> <INCHI_KEY>
YVOQJGSSXKAJIL-ADJWHJFPSA-N

> <FORMULA>
C25H20O9

> <MOLECULAR_WEIGHT>
464.426

> <EXACT_MASS>
464.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.243433535412535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-7-[(2E,4E)-hexa-2,4-dienoyl]-4,8-dihydroxy-2,9-dimethyl-5,10-dioxo-2H,5H,10H-anthra[2,3-d][1,3]dioxol-2-yl]acetic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
5.1548573803333335

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.486883894126926

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.691256334087268

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826185073150459

> <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

> <JCHEM_REFRACTIVITY>
122.69739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-7-[(2E,4E)-hexa-2,4-dienoyl]-4,8-dihydroxy-2,9-dimethyl-5,10-dioxoanthra[2,3-d][1,3]dioxol-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   10.1120   -0.6354    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528   -0.3157    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469   -1.1504   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -0.8132   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -1.6241   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -1.6333   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -2.8168   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8179   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -1.3265   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -0.6236   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    0.6186    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    1.1805    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    2.5182    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.4385    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    0.9878    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    1.3818    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    2.5219    0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    0.8220   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.5475    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.9553   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -0.2910   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.9849   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.2319   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -0.4286   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -1.1812   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -2.3044   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072   -0.5841   -0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5876    0.5521   -0.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9913    1.2634   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7863    0.2687    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669   -0.2343    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    0.5463    2.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480   -1.5965    1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    1.4129   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7355    0.2552    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   -1.3858    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -1.1609   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501    0.6300    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -2.0809   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    0.1239    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224   -2.5786   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -2.3155   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    2.4275    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.8463    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    3.3069    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.8407    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    2.5274    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -2.6651   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7592    0.7219   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673    2.3134   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936    1.3240   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4409   -0.4824   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911    1.2358    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -2.3054    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 21 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 14  8  1  0
 24 18  1  0
 25 10  1  0
 34 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  9 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 19 47  1  0
 23 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
 33 54  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      10.112  -0.635   0.414  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.653  -0.316   0.425  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.747  -1.150  -0.046  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.298  -0.813  -0.025  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.396  -1.624  -0.485  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.997  -1.633  -0.620  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.646  -2.817  -1.197  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.864  -0.818  -0.351  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.607  -1.327  -0.690  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.452  -0.624  -0.466  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.496   0.619   0.104  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.701   1.181   0.463  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.744   2.518   1.077  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.862   0.439   0.222  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.043   0.988   0.572  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.727   1.382   0.351  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.764   2.522   0.869  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.036   0.822  -0.013  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.191   1.548   0.225  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.402   0.955  -0.143  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.463  -0.291  -0.718  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.294  -0.985  -0.940  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.294  -2.232  -1.510  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.067  -0.429  -0.586  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.852  -1.181  -0.829  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.910  -2.304  -1.347  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.807  -0.584  -0.961  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.588   0.552  -0.731  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.991   1.263  -2.007  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.786   0.269   0.149  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.267  -0.234   1.446  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.767   0.546   2.296  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.348  -1.597   1.696  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.710   1.413  -0.039  0.00  0.00           O+0
HETATM   35  H   UNK     0      10.736   0.255   0.425  0.00  0.00           H+0
HETATM   36  H   UNK     0      10.355  -1.386   1.197  0.00  0.00           H+0
HETATM   37  H   UNK     0      10.290  -1.161  -0.560  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.350   0.630   0.834  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.123  -2.081  -0.441  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.066   0.124   0.387  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.922  -2.579  -0.876  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.476  -2.316  -1.152  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.180   2.428   2.048  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.751   2.846   1.327  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.323   3.307   0.412  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.254   1.841   0.978  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.146   2.527   0.675  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.189  -2.665  -1.780  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.759   0.722  -2.567  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.267   2.313  -1.762  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.094   1.324  -2.650  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.441  -0.482  -0.327  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.291   1.236   0.347  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.993  -2.305   1.050  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   38                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   43   44   45                                             
CONECT   14   12   15    8                                                  
CONECT   15   14   46                                                       
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20   47                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   48                                                       
CONECT   24   22   25   18                                                  
CONECT   25   24   26   10                                                  
CONECT   26   25                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29   30   34                                             
CONECT   29   28   49   50   51                                             
CONECT   30   28   31   52   53                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   54                                                       
CONECT   34   28   20                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    9                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   15                                                            
CONECT   47   19                                                            
CONECT   48   23                                                            
CONECT   49   29                                                            
CONECT   50   29                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   30                                                            
CONECT   54   33                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
   10.1120   -0.6354    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528   -0.3157    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469   -1.1504   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -0.8132   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -1.6241   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -1.6333   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -2.8168   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8179   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -1.3265   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -0.6236   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    0.6186    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    1.1805    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    2.5182    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.4385    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    0.9878    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    1.3818    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    2.5219    0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    0.8220   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.5475    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.9553   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -0.2910   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.9849   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.2319   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -0.4286   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -1.1812   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -2.3044   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072   -0.5841   -0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5876    0.5521   -0.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9913    1.2634   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7863    0.2687    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669   -0.2343    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    0.5463    2.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480   -1.5965    1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    1.4129   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7355    0.2552    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   -1.3858    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -1.1609   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501    0.6300    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -2.0809   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    0.1239    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224   -2.5786   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -2.3155   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    2.4275    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.8463    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    3.3069    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.8407    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    2.5274    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -2.6651   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7592    0.7219   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673    2.3134   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936    1.3240   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4409   -0.4824   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911    1.2358    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -2.3054    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 21 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 14  8  1  0
 24 18  1  0
 25 10  1  0
 34 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  9 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 19 47  1  0
 23 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
 33 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₂₀O₉

Average Mass

464.4260 Da

Monoisotopic Mass

464.11073 Da

IUPAC Name

2-[(2S)-7-[(2E,4E)-hexa-2,4-dienoyl]-4,8-dihydroxy-2,9-dimethyl-5,10-dioxo-2H,5H,10H-anthra[2,3-d][1,3]dioxol-2-yl]acetic acid

Traditional Name

[(2S)-7-[(2E,4E)-hexa-2,4-dienoyl]-4,8-dihydroxy-2,9-dimethyl-5,10-dioxoanthra[2,3-d][1,3]dioxol-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C(=O)C1=C(O)C(C)=C2C(=O)C3=CC4=C(O[C@@](C)(CC(O)=O)O4)C(O)=C3C(=O)C2=C1

InChI Identifier

InChI=1S/C25H20O9/c1-4-5-6-7-15(26)12-8-13-18(11(2)20(12)29)21(30)14-9-16-24(23(32)19(14)22(13)31)34-25(3,33-16)10-17(27)28/h4-9,29,32H,10H2,1-3H3,(H,27,28)/b5-4+,7-6+/t25-/m0/s1

InChI Key

YVOQJGSSXKAJIL-ADJWHJFPSA-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
Ustilaginoidea virens	NPAtlas	30785293

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.12	ALOGPS
logP	5.15	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.7 m³·mol⁻¹	ChemAxon
Polarizability	48.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA026751

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

146683170

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ustilanthracin A (NP0019266)

MOL for NP0019266 (Ustilanthracin A)

3D MOL for NP0019266 (Ustilanthracin A)

3D SDF for NP0019266 (Ustilanthracin A)

3D-SDF for NP0019266 (Ustilanthracin A)

PDB for NP0019266 (Ustilanthracin A)

3D PDB for NP0019266 (Ustilanthracin A)

SMILES for NP0019266 (Ustilanthracin A)

INCHI for NP0019266 (Ustilanthracin A)

Structure for NP0019266 (Ustilanthracin A)

3D Structure for NP0019266 (Ustilanthracin A)