NP-MRD: Showing NP-Card for 2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid (NP0155791)

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Record Information

Version

2.0

Created at

2022-09-02 12:55:00 UTC

Updated at

2022-09-02 12:55:00 UTC

NP-MRD ID

NP0155791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid

Description

Axinastatin 2 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid was first documented in 2000 (PMID: 10951328). Based on a literature review very few articles have been published on Axinastatin 2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022214552D          

 55 58  0  0  1  0            999 V2000
    0.6119    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    1.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9855    1.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    0.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8761   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    0.3837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5939   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1775   -2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    2.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6335    2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    3.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    2.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    4.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3686    5.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    5.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    5.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    4.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    4.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    5.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    4.7972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5952    5.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    5.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    4.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    3.5399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4656    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    2.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    2.1850    0.0000 O   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 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
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  1  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  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  1  0  0  0
 53 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
   -1.5481   -4.8863   -3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -4.9142   -2.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -4.9399   -1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129   -4.9759   -1.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -4.9295   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -3.6244    0.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0381   -2.5229   -0.5775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -1.4872   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -1.1895   -2.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -0.3527   -0.6451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5162   -0.6574   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662   -0.8603   -2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394   -1.7291   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    0.9030   -1.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    2.0834   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    3.1120   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    2.3169    0.5515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3251    3.4633    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    3.7219    2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    2.6133    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    2.5746    1.6501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    2.7287    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    1.9015    2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705    3.7177    1.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8959    5.0669    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    6.1668    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022    7.4588    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    5.8907   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    3.3428   -0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    2.6594   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    2.4403   -2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    2.0159    0.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5884    2.7445    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    4.1762    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    2.5626   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    0.6765   -0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -0.3912   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -0.6981   -1.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -1.6344    0.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4338   -1.7377    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -1.9151    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847   -3.1761    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561   -3.3417   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0178   -2.2645   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   -0.9991   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -0.8429    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -2.7531   -0.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -3.9620   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -4.6797   -1.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -4.6062    0.8416 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3027   -6.1282    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -6.5425    2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -5.2195    2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -4.3522    1.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.5530    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -2.5382    2.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951   -4.6132   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -4.8394   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   -5.8028    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -3.9053    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -0.8842   -3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -0.2894    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584    0.2676   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977   -0.8697   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    0.0224   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -1.8322   -2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297   -1.4411    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603   -2.1247    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -2.5725   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    3.3163   -2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    1.4195    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    4.3266    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624    3.1052    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473    3.7242    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    4.6920    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770    2.7716    3.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    1.6678    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    3.9803    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    4.9124    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8998    6.3432    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    7.3418   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5967    5.1640   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    6.8323   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9409    2.2151    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    2.2103    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    4.6479    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    4.2268    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    4.8157    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    3.5625   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    1.8610   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304    2.2202   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -0.6165   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -1.4261    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -0.7735    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 96  1  0
M  END


  Mrv1652309022214552D          

 55 58  0  0  1  0            999 V2000
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    1.5963    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    1.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0570    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8761   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9731    3.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    2.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    4.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3686    5.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    5.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    5.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8411    4.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0162    4.7972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5952    5.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    5.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5991    2.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    2.1850    0.0000 O   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
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 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
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 16 17  1  1  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  1  0  0  0
 53 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0155791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@@H](N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=N)N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H58N8O8/c1-21(2)18-26-38(54)47-17-11-15-29(47)35(51)45-32(23(5)6)37(53)43-27(20-30(40)48)39(55)46-16-10-14-28(46)34(50)41-25(19-24-12-8-7-9-13-24)33(49)44-31(22(3)4)36(52)42-26/h7-9,12-13,21-23,25-29,31-32H,10-11,14-20H2,1-6H3,(H2,40,48)(H,41,50)(H,42,52)(H,43,53)(H,44,49)(H,45,51)/t25-,26-,27-,28-,29-,31-,32-/m0/s1

> <INCHI_KEY>
OXNAATCTZCSVKR-LGXQCQDRSA-N

> <FORMULA>
C39H58N8O8

> <MOLECULAR_WEIGHT>
766.941

> <EXACT_MASS>
766.43776086

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.68091312964681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,9S,15S,18S,21S,24S)-21-benzyl-5,8,17,20,23-pentahydroxy-15-(2-methylpropyl)-2,14-dioxo-6,18-bis(propan-2-yl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.170811334179481

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3102210057014028

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9691586355164477

> <JCHEM_PKA_STRONGEST_BASIC>
12.743038215509102

> <JCHEM_POLAR_SURFACE_AREA>
247.64999999999995

> <JCHEM_REFRACTIVITY>
214.14650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,6S,9S,15S,18S,21S,24S)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.142   3.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.503   1.998   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.387   0.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.980   1.562   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.096   2.623   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.573   2.187   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.706   0.652   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.445  -0.230   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.102   0.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.235  -1.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.631  -2.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.973  -2.416   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.364   0.884   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.647   0.032   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.550  -1.505   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.026   0.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.309  -0.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.212  -1.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.495  -2.525   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.398  -4.062   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.019  -4.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.736  -3.895   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.833  -2.358   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      11.123   2.253   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      12.589   2.725   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.730   1.691   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.913   4.230   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.249   4.996   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.933   6.504   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.016   6.892   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      11.772   5.264   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.317   6.704   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.686   7.410   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.343   7.897   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.888   9.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.408   9.585   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      13.953  11.025   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      14.383   8.392   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       9.823   7.649   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       9.037   8.973   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.791  10.316   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.497   8.955   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.711  10.279   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.171  10.261   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.465  11.622   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       6.743   7.612   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       5.218   7.823   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.638   9.250   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.272   6.608   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.736   6.497   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.366   5.002   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.525   4.598   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       4.852   5.181   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       3.735   4.120   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.196   4.079   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   49   54                                                  
CONECT   54   53    5   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
Cyclo(pro-val-asn-pro-phe-val-leu)	MeSH

Chemical Formula

C₃₉H₅₈N₈O₈

Average Mass

766.9410 Da

Monoisotopic Mass

766.43776 Da

IUPAC Name

2-[(3S,6S,9S,15S,18S,21S,24S)-21-benzyl-5,8,17,20,23-pentahydroxy-15-(2-methylpropyl)-2,14-dioxo-6,18-bis(propan-2-yl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid

Traditional Name

2-[(3S,6S,9S,15S,18S,21S,24S)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@@H](N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=N)N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C39H58N8O8/c1-21(2)18-26-38(54)47-17-11-15-29(47)35(51)45-32(23(5)6)37(53)43-27(20-30(40)48)39(55)46-16-10-14-28(46)34(50)41-25(19-24-12-8-7-9-13-24)33(49)44-31(22(3)4)36(52)42-26/h7-9,12-13,21-23,25-29,31-32H,10-11,14-20H2,1-6H3,(H2,40,48)(H,41,50)(H,42,52)(H,43,53)(H,44,49)(H,45,51)/t25-,26-,27-,28-,29-,31-,32-/m0/s1

InChI Key

OXNAATCTZCSVKR-LGXQCQDRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Primary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.07	ALOGPS
logP	2.17	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-0.97	ChemAxon
pKa (Strongest Basic)	12.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	247.65 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	214.15 m³·mol⁻¹	ChemAxon
Polarizability	80.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8208686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10033117

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Baysal C, Meirovitch H: On the transferability of atomic solvation parameters: Ab initio structural prediction of cyclic heptapeptides in DMSO. Biopolymers. 2000 Nov;54(6):416-28. doi: 10.1002/1097-0282(200011)54:6<416::AID-BIP60>3.0.CO;2-2. [PubMed:10951328 ]
LOTUS database [Link]

Showing NP-Card for 2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid (NP0155791)

MOL for NP0155791 (2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

3D MOL for NP0155791 (2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

3D SDF for NP0155791 (2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

3D-SDF for NP0155791 (2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

PDB for NP0155791 (2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

3D PDB for NP0155791 (2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

SMILES for NP0155791 (2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

INCHI for NP0155791 (2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

Structure for NP0155791 (2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

3D Structure for NP0155791 (2-[(3s,6s,9s,15s,18s,21s,24s)-21-benzyl-5,8,17,20,23-pentahydroxy-6,18-diisopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)