NP-MRD: Showing NP-Card for Cycloaspeptide C (NP0021184)

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Record Information

Version

2.0

Created at

2021-01-06 06:28:18 UTC

Updated at

2021-07-15 17:35:40 UTC

NP-MRD ID

NP0021184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cycloaspeptide C

Provided By

NPAtlas

Description

Cycloaspeptide C is found in Aspergillus and Isaria farinosa. Based on a literature review very few articles have been published on cycloaspeptide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107583D          

 87 90  0  0  0  0            999 V2000
    1.9706   -3.1278   -2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -3.8449   -1.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5038   -5.3355   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -3.4577   -0.7627 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1406   -1.9645   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321   -1.7413    0.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.7161    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.0386    1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -0.3643   -0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3444   -1.2309    0.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7613   -0.9324    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -0.0199    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    0.2038    3.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.4919    4.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -1.4090    3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -1.6287    2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    1.0074   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    2.1955   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    2.9623    0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    2.7173   -1.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0105    3.8616   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.7073   -1.8155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    1.8300   -2.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    1.0727   -3.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    2.7550   -2.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    3.4389   -3.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    4.3658   -4.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    4.6300   -3.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    3.9399   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    3.0003   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    2.3589   -0.4746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144    0.9853   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.5559    0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -0.0111   -0.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1675    0.3763   -0.1709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3007    0.4370    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    1.6159    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    1.7216    3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    0.6114    4.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    0.7127    5.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -0.5716    3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -0.6542    2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.3841   -0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -2.3303   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -1.9183    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -2.4746    1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -3.8058   -3.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -2.3015   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -2.7921   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -3.8071   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -5.9045   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -5.6562   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -5.4967   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -3.7308   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -4.0921    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -1.4158   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -2.4831    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.8025   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -0.9568   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -2.2995    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    0.5277    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    0.9289    3.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -0.3128    5.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -1.9544    4.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   -2.3439    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    1.1289   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    3.2800   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    4.5412   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    3.5397    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    4.4673   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.7509   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    3.2861   -4.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477    4.9050   -5.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    5.3510   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    4.2018   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    3.0351    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    0.0637   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    1.4645   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129   -0.1125   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    2.5155    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    2.6551    3.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    0.9450    5.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764   -1.4423    4.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -1.6318    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -2.5264   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -3.2830   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.9279   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 34 43  1  0  0  0  0
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 45 46  2  0  0  0  0
 45  5  1  0  0  0  0
 16 11  1  0  0  0  0
 30 25  1  0  0  0  0
 42 36  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  1  0  0  0
  3 51  1  0  0  0  0
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  3 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5 56  1  6  0  0  0
  6 57  1  0  0  0  0
  9 58  1  6  0  0  0
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 12 61  1  0  0  0  0
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M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
    1.9706   -3.1278   -2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -3.8449   -1.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5038   -5.3355   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -3.4577   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   -1.9645   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321   -1.7413    0.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.7161    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.0386    1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -0.3643   -0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3444   -1.2309    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -0.9324    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -0.0199    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    0.2038    3.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.4919    4.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -1.4090    3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -1.6287    2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    1.0074   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    2.1955   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0105    3.8616   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.7073   -1.8155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    1.8300   -2.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    1.0727   -3.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    2.7550   -2.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    3.4389   -3.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    4.3658   -4.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5294   -2.3303   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -1.9183    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -2.4746    1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0339   -2.7921   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3249   -5.6562   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -5.4967   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -3.7308   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2561   -1.4158   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -2.4831    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.8025   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -0.9568   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -2.2995    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    0.5277    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    0.9289    3.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -0.3128    5.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -1.9544    4.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   -2.3439    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    1.1289   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    3.2800   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    4.5412   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    3.5397    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    4.4673   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.7509   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    3.2861   -4.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477    4.9050   -5.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    5.3510   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    4.2018   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    3.0351    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    0.0637   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    1.4645   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129   -0.1125   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    2.5155    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    2.6551    3.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    0.9450    5.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764   -1.4423    4.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -1.6318    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -2.5264   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -3.2830   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.9279   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
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 28 29  1  0
 29 30  2  0
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 31 32  1  0
 32 33  2  0
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 35 36  1  0
 36 37  2  0
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 39 40  1  0
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 41 42  2  0
 34 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 45  5  1  0
 16 11  1  0
 30 25  1  0
 42 36  1  0
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  1 49  1  0
  2 50  1  1
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  9 58  1  6
 10 59  1  0
 10 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
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 22 71  1  0
 26 72  1  0
 27 73  1  0
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 29 75  1  0
 31 76  1  0
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 35 79  1  0
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 38 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 44 85  1  0
 44 86  1  0
 44 87  1  0
M  END


  Mrv1652307042107583D          

 87 90  0  0  0  0            999 V2000
    1.9706   -3.1278   -2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -3.8449   -1.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5038   -5.3355   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -3.4577   -0.7627 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1406   -1.9645   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321   -1.7413    0.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.7161    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.0386    1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -0.3643   -0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7613   -0.9324    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -0.0199    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    0.2038    3.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  2  0  0  0  0
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 45  5  1  0  0  0  0
 16 11  1  0  0  0  0
 30 25  1  0  0  0  0
 42 36  1  0  0  0  0
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  5 56  1  6  0  0  0
  6 57  1  0  0  0  0
  9 58  1  6  0  0  0
 10 59  1  0  0  0  0
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 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2N([H])C1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H41N5O6/c1-21(2)18-29-35(46)40(4)30(20-24-14-16-25(41)17-15-24)34(45)37-27-13-9-8-12-26(27)32(43)36-22(3)31(42)38-28(33(44)39-29)19-23-10-6-5-7-11-23/h5-17,21-22,28-30,41H,18-20H2,1-4H3,(H,36,43)(H,37,45)(H,38,42)(H,39,44)/t22-,28-,29-,30-/m0/s1

> <INCHI_KEY>
WBLLMCDBMQQWEY-BJPINVTDSA-N

> <FORMULA>
C35H41N5O6

> <MOLECULAR_WEIGHT>
627.742

> <EXACT_MASS>
627.30568406

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.49377477313338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-4,12-dimethyl-6-(2-methylpropyl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecahydro-1,4,7,10,13-benzopentazacyclohexadecine-2,5,8,11,14-pentone

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
4.082682452000001

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.862890013396216

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.47990144467178

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6316466780452745

> <JCHEM_POLAR_SURFACE_AREA>
156.94

> <JCHEM_REFRACTIVITY>
174.51229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-4,12-dimethyl-6-(2-methylpropyl)-1,3,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentazacyclohexadecine-2,5,8,11,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.971  -3.128  -2.564  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.618  -3.845  -1.291  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.504  -5.335  -1.667  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.302  -3.458  -0.763  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.141  -1.964  -0.397  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.132  -1.741   0.622  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.062  -0.716   0.765  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.059   0.039   1.817  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.123  -0.364  -0.205  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.344  -1.231   0.216  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.761  -0.932   1.603  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.713  -0.020   1.974  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.027   0.204   3.319  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.386  -0.492   4.321  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.430  -1.409   3.952  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.121  -1.629   2.630  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.489   1.007  -0.283  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.748   2.196  -0.280  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.939   2.962   0.737  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.781   2.717  -1.264  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.010   3.862  -0.590  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.929   1.707  -1.815  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.055   1.830  -2.803  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.011   1.073  -3.846  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.194   2.755  -2.814  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.435   3.439  -3.990  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.454   4.366  -4.117  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.267   4.630  -3.043  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.013   3.940  -1.884  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.994   3.000  -1.731  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.873   2.359  -0.475  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.814   0.985  -0.170  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.886   0.556   0.564  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.794  -0.011  -0.662  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.168   0.376  -0.171  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.301   0.437   1.301  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.103   1.616   1.994  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.207   1.722   3.363  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.526   0.611   4.125  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.635   0.713   5.523  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.729  -0.572   3.467  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.617  -0.654   2.081  0.00  0.00           C+0
HETATM   43  N   UNK     0      -2.432  -1.384  -0.416  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.529  -2.330  -0.824  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.267  -1.918   0.132  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.412  -2.475   1.286  0.00  0.00           O+0
HETATM   47  H   UNK     0       1.927  -3.806  -3.470  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.276  -2.301  -2.821  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.034  -2.792  -2.481  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.442  -3.807  -0.542  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.458  -5.904  -0.710  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.325  -5.656  -2.309  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.496  -5.497  -2.148  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.475  -3.731  -1.531  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.039  -4.092   0.122  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.256  -1.416  -1.320  0.00  0.00           H+0
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HETATM   61  H   UNK     0       6.228   0.528   1.204  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.782   0.929   3.597  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.637  -0.313   5.378  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.925  -1.954   4.740  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.379  -2.344   2.387  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.568   1.129  -0.361  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.338   3.280  -2.089  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.845   4.541  -0.228  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.516   3.540   0.330  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.441   4.467  -1.286  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.072   0.751  -1.430  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.839   3.286  -4.903  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.648   4.905  -5.034  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.074   5.351  -3.119  0.00  0.00           H+0
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HETATM   76  H   UNK     0      -1.818   3.035   0.358  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.819   0.064  -1.792  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.272   1.464  -0.536  0.00  0.00           H+0
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HETATM   81  H   UNK     0      -4.050   2.655   3.912  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.559   0.945   5.892  0.00  0.00           H+0
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HETATM   85  H   UNK     0      -3.339  -2.526  -1.910  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.463  -3.283  -0.300  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.513  -1.928  -0.635  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4   50                                             
CONECT    3    2   51   52   53                                             
CONECT    4    2    5   54   55                                             
CONECT    5    4    6   45   56                                             
CONECT    6    5    7   57                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   58                                             
CONECT   10    9   11   59   60                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   61                                                  
CONECT   13   12   14   62                                                  
CONECT   14   13   15   63                                                  
CONECT   15   14   16   64                                                  
CONECT   16   15   11   65                                                  
CONECT   17    9   18   66                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   67                                             
CONECT   21   20   68   69   70                                             
CONECT   22   20   23   71                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27   72                                                  
CONECT   27   26   28   73                                                  
CONECT   28   27   29   74                                                  
CONECT   29   28   30   75                                                  
CONECT   30   29   31   25                                                  
CONECT   31   30   32   76                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43   77                                             
CONECT   35   34   36   78   79                                             
CONECT   36   35   37   42                                                  
CONECT   37   36   38   80                                                  
CONECT   38   37   39   81                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   82                                                       
CONECT   41   39   42   83                                                  
CONECT   42   41   36   84                                                  
CONECT   43   34   44   45                                                  
CONECT   44   43   85   86   87                                             
CONECT   45   43   46    5                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
    1.9706   -3.1278   -2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -3.8449   -1.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5038   -5.3355   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -3.4577   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   -1.9645   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321   -1.7413    0.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.7161    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.0386    1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -0.3643   -0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3444   -1.2309    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -0.9324    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -0.0199    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    0.2038    3.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.4919    4.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -1.4090    3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -1.6287    2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    1.0074   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    2.1955   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    2.9623    0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    2.7173   -1.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0105    3.8616   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.7073   -1.8155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    1.8300   -2.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    1.0727   -3.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    2.7550   -2.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    3.4389   -3.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    4.3658   -4.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    4.6300   -3.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9935    3.0003   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    2.3589   -0.4746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144    0.9853   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.5559    0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1675    0.3763   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    0.4370    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    1.6159    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    1.7216    3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    0.6114    4.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    0.7127    5.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -0.5716    3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -0.6542    2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.3841   -0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -2.3303   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -1.9183    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -2.4746    1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2757   -2.3015   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -2.7921   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -3.8071   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -5.9045   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -5.6562   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -5.4967   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -3.7308   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -4.0921    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -1.4158   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -2.4831    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.8025   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -0.9568   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -2.2995    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    0.5277    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    0.9289    3.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -0.3128    5.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -1.9544    4.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   -2.3439    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    1.1289   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    3.2800   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    4.5412   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    3.5397    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    4.4673   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.7509   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    3.2861   -4.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477    4.9050   -5.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    5.3510   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    4.2018   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    3.0351    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    0.0637   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    1.4645   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129   -0.1125   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    2.5155    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    2.6551    3.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    0.9450    5.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764   -1.4423    4.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -1.6318    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -2.5264   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -3.2830   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.9279   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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  9 17  1  0
 17 18  1  0
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 34 43  1  0
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 45  5  1  0
 16 11  1  0
 30 25  1  0
 42 36  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  1
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  9 58  1  6
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 22 71  1  0
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 27 73  1  0
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 31 76  1  0
 34 77  1  6
 35 78  1  0
 35 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  0
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 42 84  1  0
 44 85  1  0
 44 86  1  0
 44 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₄₁N₅O₆

Average Mass

627.7420 Da

Monoisotopic Mass

627.30568 Da

IUPAC Name

(3S,6S,9S,12S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-4,12-dimethyl-6-(2-methylpropyl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecahydro-1,4,7,10,13-benzopentazacyclohexadecine-2,5,8,11,14-pentone

Traditional Name

(3S,6S,9S,12S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-4,12-dimethyl-6-(2-methylpropyl)-1,3,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentazacyclohexadecine-2,5,8,11,14-pentone

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)NC(=O)C2=CC=CC=C2NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C1=O

InChI Identifier

InChI=1S/C35H41N5O6/c1-21(2)18-29-35(46)40(4)30(20-24-14-16-25(41)17-15-24)34(45)37-27-13-9-8-12-26(27)32(43)36-22(3)31(42)38-28(33(44)39-29)19-23-10-6-5-7-11-23/h5-17,21-22,28-30,41H,18-20H2,1-4H3,(H,36,43)(H,37,45)(H,38,42)(H,39,44)/t22-,28-,29-,30-/m0/s1

InChI Key

WBLLMCDBMQQWEY-BJPINVTDSA-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
Aspergillus	NPAtlas	3652287
Cordyceps farinosa	-	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	3.14	ALOGPS
logP	4.08	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.94 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	174.51 m³·mol⁻¹	ChemAxon
Polarizability	66.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019981

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047825

Chemspider ID

24620691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45273572

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cycloaspeptide C (NP0021184)

MOL for NP0021184 (Cycloaspeptide C)

3D MOL for NP0021184 (Cycloaspeptide C)

3D SDF for NP0021184 (Cycloaspeptide C)

3D-SDF for NP0021184 (Cycloaspeptide C)

PDB for NP0021184 (Cycloaspeptide C)

3D PDB for NP0021184 (Cycloaspeptide C)

SMILES for NP0021184 (Cycloaspeptide C)

INCHI for NP0021184 (Cycloaspeptide C)

Structure for NP0021184 (Cycloaspeptide C)

3D Structure for NP0021184 (Cycloaspeptide C)