NP-MRD: Showing NP-Card for Kinamycin D (NP0021447)

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Record Information

Version

1.0

Created at

2021-01-06 06:41:37 UTC

Updated at

2021-07-15 17:36:23 UTC

NP-MRD ID

NP0021447

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kinamycin D

Provided By

NPAtlas

Description

Kinamycin D is found in Streptomyces, Streptomyces murayamaensis and Streptomyces murayamaensis sp. nov.. It was first documented in 1973 (PMID: 4727361). Based on a literature review very few articles have been published on 4-(acetyloxy)-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-1H,2H,3H,4H,5H,6H,11H-benzo[b]carbazol-2-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105153D          

 51 54  0  0  0  0            999 V2000
   -1.5826    3.5584    3.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    3.1902    2.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    4.0385    1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.8626    2.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.4650    0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0962    0.9130    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -0.2798   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -0.4994   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.5889    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.4307    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    2.6584    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.6779    1.6595 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    0.6446    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    1.6388    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.4613   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -0.4224   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448    0.7080   -0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604   -1.4464   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.5416   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -2.6136   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -1.5696   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -1.5832   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.5698   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -1.1273   -0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169   -2.2480    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.3851   -0.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4780   -1.2990   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.4897   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801   -2.4640   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.8530   -2.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.6328    0.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0414   -0.0379    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    1.4528   -0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    2.7221    4.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    3.6216    4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    4.4956    4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    2.4222    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    0.7854   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -1.3535   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -3.3515   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -3.4575   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -1.5236   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.0827    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.0819   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594   -1.9663   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -3.0501   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -3.1787   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.6393    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -0.9898    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.3060    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    1.9219   -0.8638 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  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  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 31  5  1  0  0  0  0
 10  6  1  0  0  0  0
 21 15  1  0  0  0  0
 22  8  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  5 37  1  6  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 24 42  1  6  0  0  0
 25 43  1  0  0  0  0
 26 44  1  6  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -1.5826    3.5584    3.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    3.1902    2.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    4.0385    1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.8626    2.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.4650    0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0962    0.9130    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -0.2798   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -0.4994   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.5889    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.4307    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    2.6584    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.6779    1.6595 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    0.6446    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    1.6388    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.4613   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -0.4224   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448    0.7080   -0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604   -1.4464   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.5416   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -2.6136   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -1.5696   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -1.5832   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.5698   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -1.1273   -0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169   -2.2480    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.3851   -0.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4780   -1.2990   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.4897   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801   -2.4640   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.8530   -2.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.6328    0.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0414   -0.0379    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    1.4528   -0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    2.7221    4.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    3.6216    4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    4.4956    4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    2.4222    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    0.7854   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -1.3535   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -3.3515   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -3.4575   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -1.5236   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.0827    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.0819   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594   -1.9663   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -3.0501   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -3.1787   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.6393    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -0.9898    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.3060    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    1.9219   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  7 24  1  0
 24 25  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 31 33  1  6
 31  5  1  0
 10  6  1  0
 21 15  1  0
 22  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  6
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 24 42  1  6
 25 43  1  0
 26 44  1  6
 29 45  1  0
 29 46  1  0
 29 47  1  0
 32 48  1  0
 32 49  1  0
 32 50  1  0
 33 51  1  0
M  END


  Mrv1652306242105153D          

 51 54  0  0  0  0            999 V2000
   -1.5826    3.5584    3.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    3.1902    2.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    4.0385    1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.8626    2.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.4650    0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0962    0.9130    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -0.2798   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -0.4994   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.5889    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.4307    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    2.6584    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.6779    1.6595 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    0.6446    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    1.6388    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.4613   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -0.4224   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448    0.7080   -0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604   -1.4464   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.5416   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -2.6136   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -1.5696   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -1.5832   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.5698   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -1.1273   -0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169   -2.2480    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.3851   -0.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4780   -1.2990   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.4897   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801   -2.4640   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.8530   -2.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.6328    0.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0414   -0.0379    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    1.4528   -0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    2.7221    4.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    3.6216    4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    4.4956    4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    2.4222    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    0.7854   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -1.3535   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -3.3515   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -3.4575   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -1.5236   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.0827    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.0819   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594   -1.9663   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -3.0501   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -3.1787   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.6393    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -0.9898    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.3060    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    1.9219   -0.8638 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  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  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 31  5  1  0  0  0  0
 10  6  1  0  0  0  0
 21 15  1  0  0  0  0
 22  8  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  5 37  1  6  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 24 42  1  6  0  0  0
 25 43  1  0  0  0  0
 26 44  1  6  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C4=C(N3C#N)[C@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])O[H])C(=O)C2=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N2O9/c1-8(25)32-20-16-14(19(30)21(22(20,3)31)33-9(2)26)13-15(24(16)7-23)18(29)12-10(17(13)28)5-4-6-11(12)27/h4-6,19-21,27,30-31H,1-3H3/t19-,20+,21-,22-/m1/s1

> <INCHI_KEY>
BMXFEOSAVZSEOZ-UHFFFAOYSA-N

> <FORMULA>
C22H18N2O9

> <MOLECULAR_WEIGHT>
454.391

> <EXACT_MASS>
454.101230168

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.52000608523784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3R,4S)-4-(acetyloxy)-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-1H,2H,3H,4H,5H,6H,11H-benzo[b]carbazol-2-yl acetate

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.7046869416666669

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.535540625881502

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.738156706376533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7183183704194542

> <JCHEM_POLAR_SURFACE_AREA>
176.14999999999998

> <JCHEM_REFRACTIVITY>
109.37069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S)-4-(acetyloxy)-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-1H,2H,4H-benzo[b]carbazol-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -1.5826    3.5584    3.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    3.1902    2.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    4.0385    1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.8626    2.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.4650    0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0962    0.9130    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -0.2798   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -0.4994   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.5889    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.4307    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    2.6584    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.6779    1.6595 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    0.6446    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    1.6388    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.4613   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -0.4224   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448    0.7080   -0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604   -1.4464   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.5416   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -2.6136   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -1.5696   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -1.5832   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.5698   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -1.1273   -0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169   -2.2480    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.3851   -0.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4780   -1.2990   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.4897   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801   -2.4640   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.8530   -2.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.6328    0.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0414   -0.0379    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    1.4528   -0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    2.7221    4.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    3.6216    4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    4.4956    4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    2.4222    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    0.7854   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -1.3535   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -3.3515   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -3.4575   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -1.5236   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.0827    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.0819   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594   -1.9663   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -3.0501   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -3.1787   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.6393    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -0.9898    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.3060    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    1.9219   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  7 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 31 33  1  6
 31  5  1  0
 10  6  1  0
 21 15  1  0
 22  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  6
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 24 42  1  6
 25 43  1  0
 26 44  1  6
 29 45  1  0
 29 46  1  0
 29 47  1  0
 32 48  1  0
 32 49  1  0
 32 50  1  0
 33 51  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      -1.583   3.558   3.872  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.558   3.190   2.446  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.652   4.038   1.523  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.428   1.863   2.067  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.400   1.465   0.699  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.096   0.913   0.352  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.047  -0.280  -0.262  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.399  -0.499  -0.443  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.037   0.589   0.078  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.124   1.431   0.552  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.450   2.658   1.160  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.725   3.678   1.660  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.495   0.645   0.031  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.134   1.639   0.504  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.231  -0.461  -0.568  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.623  -0.422  -0.620  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.245   0.708  -0.077  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.360  -1.446  -1.178  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.689  -2.542  -1.700  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.311  -2.614  -1.667  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.599  -1.570  -1.099  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.145  -1.583  -1.032  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.518  -2.570  -1.501  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.091  -1.127  -0.634  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.217  -2.248   0.183  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.378  -0.385  -0.707  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.478  -1.299  -0.623  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.384  -1.490  -1.625  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.480  -2.464  -1.420  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.280  -0.853  -2.679  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.574   0.633   0.367  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.041  -0.038   1.661  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.655   1.453  -0.027  0.00  0.00           O+0
HETATM   34  H   UNK     0      -1.132   2.722   4.465  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.645   3.622   4.195  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.038   4.496   4.049  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.502   2.422   0.104  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.261   0.785  -0.090  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.438  -1.353  -1.186  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.281  -3.352  -2.143  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.765  -3.458  -2.067  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.877  -1.524  -1.662  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.906  -2.083   1.108  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.458   0.082  -1.716  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.459  -1.966  -1.239  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.599  -3.050  -2.350  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.274  -3.179  -0.598  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.625   0.639   2.288  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.555  -0.990   1.423  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.096  -0.306   2.202  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.412   1.922  -0.864  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31   37                                             
CONECT    6    5    7   10                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11    6                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   38                                                       
CONECT   18   16   19   39                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22   15                                                  
CONECT   22   21   23    8                                                  
CONECT   23   22                                                            
CONECT   24    7   25   26   42                                             
CONECT   25   24   43                                                       
CONECT   26   24   27   31   44                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   45   46   47                                             
CONECT   30   28                                                            
CONECT   31   26   32   33    5                                             
CONECT   32   31   48   49   50                                             
CONECT   33   31   51                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   29                                                            
CONECT   46   29                                                            
CONECT   47   29                                                            
CONECT   48   32                                                            
CONECT   49   32                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
   -1.5826    3.5584    3.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    3.1902    2.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    4.0385    1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.8626    2.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.4650    0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0962    0.9130    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -0.2798   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -0.4994   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.5889    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.4307    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    2.6584    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.6779    1.6595 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    0.6446    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    1.6388    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.4613   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -0.4224   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448    0.7080   -0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604   -1.4464   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.5416   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -2.6136   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -1.5696   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -1.5832   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.5698   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -1.1273   -0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169   -2.2480    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.3851   -0.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4780   -1.2990   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.4897   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801   -2.4640   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.8530   -2.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.6328    0.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0414   -0.0379    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    1.4528   -0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    2.7221    4.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    3.6216    4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    4.4956    4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    2.4222    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    0.7854   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -1.3535   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -3.3515   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -3.4575   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -1.5236   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.0827    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.0819   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594   -1.9663   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -3.0501   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -3.1787   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.6393    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -0.9898    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.3060    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    1.9219   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  7 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 31 33  1  6
 31  5  1  0
 10  6  1  0
 21 15  1  0
 22  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  6
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 24 42  1  6
 25 43  1  0
 26 44  1  6
 29 45  1  0
 29 46  1  0
 29 47  1  0
 32 48  1  0
 32 49  1  0
 32 50  1  0
 33 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-(Acetyloxy)-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-1H,2H,3H,4H,5H,6H,11H-benzo[b]carbazol-2-yl acetic acid	Generator

Chemical Formula

C₂₂H₁₈N₂O₉

Average Mass

454.3910 Da

Monoisotopic Mass

454.10123 Da

IUPAC Name

(1R,2R,3R,4S)-4-(acetyloxy)-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-1H,2H,3H,4H,5H,6H,11H-benzo[b]carbazol-2-yl acetate

Traditional Name

(1R,2R,3R,4S)-4-(acetyloxy)-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-1H,2H,4H-benzo[b]carbazol-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C2=C(C(OC(C)=O)C1(C)O)N(C#N)C1=C2C(=O)C2=C(C(O)=CC=C2)C1=O

InChI Identifier

InChI=1S/C22H18N2O9/c1-8(25)32-20-16-14(19(30)21(22(20,3)31)33-9(2)26)13-15(24(16)7-23)18(29)12-10(17(13)28)5-4-6-11(12)27/h4-6,19-21,27,30-31H,1-3H3

InChI Key

BMXFEOSAVZSEOZ-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, 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
Streptomyces	NPAtlas	4727361
Streptomyces murayamaensis	LOTUS Database	35616633
Streptomyces murayamaensis sp. nov.	Bacteria	KNApSAcK

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	1.15	ALOGPS
logP	0.7	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	176.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.37 m³·mol⁻¹	ChemAxon
Polarizability	44.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011471

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19989283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12304880

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Omura S, Nakagawa A, Yamada H, Hata T, Furusaki A: Structures and biological properties of Kinamycin A, B, C, and D. Chem Pharm Bull (Tokyo). 1973 May;21(5):931-40. doi: 10.1248/cpb.21.931. [PubMed:4727361 ]

Showing NP-Card for Kinamycin D (NP0021447)

MOL for NP0021447 (Kinamycin D)

3D MOL for NP0021447 (Kinamycin D)

3D SDF for NP0021447 (Kinamycin D)

3D-SDF for NP0021447 (Kinamycin D)

PDB for NP0021447 (Kinamycin D)

3D PDB for NP0021447 (Kinamycin D)

SMILES for NP0021447 (Kinamycin D)

INCHI for NP0021447 (Kinamycin D)

Structure for NP0021447 (Kinamycin D)

3D Structure for NP0021447 (Kinamycin D)