NP-MRD: Showing NP-Card for 3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid (NP0270151)

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Record Information

Version

2.0

Created at

2022-09-08 15:53:22 UTC

Updated at

2022-09-08 15:53:22 UTC

NP-MRD ID

NP0270151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid

Description

3-{[2-({[2-(2,3-Dihydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(N-hydroxytetradec-5-enamido)hexanoyl]oxy}-N-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 3-{[2-({[2-(2,3-Dihydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(N-hydroxytetradec-5-enamido)hexanoyl]oxy}-N-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161523232D          

 57 59  0  0  0  0            999 V2000
   -0.8771   -5.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -5.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -6.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -7.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -7.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -8.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -8.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -9.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808  -10.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387  -10.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532  -11.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532  -12.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1255  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1255  -10.0519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -9.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966  -10.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -8.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2315   -8.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5906   -8.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550   -8.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681   -7.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826   -8.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819   -6.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282   -6.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3631   -5.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0305   -4.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4493   -6.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030   -6.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400  -12.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5545  -10.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2689  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2689  -12.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6979  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6979  -12.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4123  -10.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1268  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8085  -10.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5968  -11.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8982  -11.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4857  -12.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6699  -12.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4268  -13.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0652  -12.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972  -12.4135    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
  3  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  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 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
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
    3.6321    3.0842    1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    3.6951    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844    3.0898    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    3.6399   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    3.4383   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    2.0028   -2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    1.1782   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449   -0.2088   -2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049   -1.1132   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.9426   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -2.1284   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873   -2.4960    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -1.4549    2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.1384    2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -1.7353    1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -0.1744    3.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    0.5031    3.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    0.0110    3.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    1.0138    2.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    1.1274    2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -0.1916    2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -0.1039    2.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7083   -1.4492    2.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -1.8605    3.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401   -1.0552    3.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531   -3.1873    2.8772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7577   -3.2806    3.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068   -3.4784    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188   -4.1722    1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -4.7988    2.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -5.8986    2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -6.3747    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -7.4022    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -7.9970    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -7.5450    3.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -8.1232    4.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -6.4829    3.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.1028    4.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319   -4.2174    3.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    0.8347    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    0.3164    0.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    2.1878    1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478    2.9315    0.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4807    3.7787    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994    3.7900   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    3.0566   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    1.9285   -0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    3.5927   -2.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    2.8796   -3.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0334    1.7518   -3.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    0.9152   -4.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    1.3832   -6.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    2.7388   -6.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832    3.7289   -5.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    4.7921   -6.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    3.7086   -4.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    4.5677   -3.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    2.7794    2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    3.8476    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    2.1761    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    4.7763    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    3.6149   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    3.4219    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    1.9928    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8000    4.7646   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    3.3663   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    3.9435   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    3.9895   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    1.6221   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    2.0841   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191    1.1987   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1991    1.6608   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524   -0.1732   -3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2726   -0.6961   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119   -2.1471   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265   -0.0696   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   -1.8981   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -3.0147   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -2.7879    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -3.4101    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -0.5353    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -1.8270    3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857    0.3166    4.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -0.9819    2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    0.2767    4.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    2.0139    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    0.8521    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    1.9341    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.5046    3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -0.8797    3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.6779    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    0.2183    3.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -2.0684    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0849   -4.3394    3.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5221   -2.8108    2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581   -2.7098    4.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -2.5054    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0270151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCC(=O)N(O)CCCCC(NC(=O)C1(C)COC(=N1)C1=CC=CC(O)=C1O)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H63N5O11/c1-4-5-6-7-8-9-10-11-12-13-14-24-35(49)45(54)25-17-16-22-32(39(52)57-29(2)27-34(48)42-31-21-15-18-26-46(55)38(31)51)43-40(53)41(3)28-56-37(44-41)30-20-19-23-33(47)36(30)50/h11-12,19-20,23,29,31-32,47,50,54-55H,4-10,13-18,21-22,24-28H2,1-3H3,(H,42,48)(H,43,53)

> <INCHI_KEY>
KNXKXYRFAFSUQI-UHFFFAOYSA-N

> <FORMULA>
C41H63N5O11

> <MOLECULAR_WEIGHT>
801.979

> <EXACT_MASS>
801.452407869

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
89.38624739797368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1-hydroxy-2-oxoazepan-3-yl)carbamoyl]propan-2-yl 2-{[2-(2,3-dihydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}-6-(N-hydroxytetradec-5-enamido)hexanoate

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
5.998214312666667

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.547051268699471

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.990908301642291

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12854415476659564

> <JCHEM_POLAR_SURFACE_AREA>
227.63

> <JCHEM_REFRACTIVITY>
213.16070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1-hydroxy-2-oxoazepan-3-yl)carbamoyl]propan-2-yl 2-{[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazol-4-yl]formamido}-6-(N-hydroxytetradec-5-enamido)hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.637  -9.524   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.637 -11.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.304 -11.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.304 -13.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.030 -14.144   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.030 -15.684   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.364 -16.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.364 -17.994   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.698 -18.764   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.698 -20.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.031 -21.074   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.365 -20.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.699 -21.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.032 -20.304   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.032 -18.764   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      10.366 -21.074   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      10.366 -22.614   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.700 -20.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.033 -21.074   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.367 -20.304   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.701 -21.074   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.034 -20.304   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      17.034 -18.764   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      15.701 -17.994   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.367 -18.764   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.701 -16.454   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.232 -16.615   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.169 -16.615   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.543 -15.208   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.687 -14.177   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      16.021 -14.947   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      14.526 -12.646   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.119 -12.019   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.958 -10.488   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.204  -9.583   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.611 -10.209   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.857  -9.304   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.772 -11.740   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.179 -12.367   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.368 -21.074   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.368 -22.614   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      19.702 -20.304   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      21.035 -21.074   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.035 -22.614   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.369 -20.304   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.703 -21.074   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      23.703 -22.614   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      25.036 -20.304   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      26.370 -21.074   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.642 -20.206   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.114 -20.660   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.677 -22.094   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.907 -23.427   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      27.384 -23.657   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      26.930 -25.128   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      26.255 -22.609   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      24.821 -23.172   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   31                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   32   39                                                  
CONECT   39   38                                                            
CONECT   40   22   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   49   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Value	Source
3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(N-hydroxytetradec-5-enamido)hexanoyl]oxy}-N-(1-hydroxy-2-oxoazepan-3-yl)butanimidate	Generator

Chemical Formula

C₄₁H₆₃N₅O₁₁

Average Mass

801.9790 Da

Monoisotopic Mass

801.45241 Da

IUPAC Name

1-[(1-hydroxy-2-oxoazepan-3-yl)carbamoyl]propan-2-yl 2-{[2-(2,3-dihydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}-6-(N-hydroxytetradec-5-enamido)hexanoate

Traditional Name

1-[(1-hydroxy-2-oxoazepan-3-yl)carbamoyl]propan-2-yl 2-{[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazol-4-yl]formamido}-6-(N-hydroxytetradec-5-enamido)hexanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCC(=O)N(O)CCCCC(NC(=O)C1(C)COC(=N1)C1=CC=CC(O)=C1O)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O

InChI Identifier

InChI=1S/C41H63N5O11/c1-4-5-6-7-8-9-10-11-12-13-14-24-35(49)45(54)25-17-16-22-32(39(52)57-29(2)27-34(48)42-31-21-15-18-26-46(55)38(31)51)43-40(53)41(3)28-56-37(44-41)30-20-19-23-33(47)36(30)50/h11-12,19-20,23,29,31-32,47,50,54-55H,4-10,13-18,21-22,24-28H2,1-3H3,(H,42,48)(H,43,53)

InChI Key

KNXKXYRFAFSUQI-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, 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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
4-alkoxyphenol
Phenoxy compound
Catechol
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Oxane
Monosaccharide
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.79	ALOGPS
logP	6	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	227.63 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	213.16 m³·mol⁻¹	ChemAxon
Polarizability	89.39 Å³	ChemAxon
Number of Rings	3	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid (NP0270151)

MOL for NP0270151 (3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

3D MOL for NP0270151 (3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

3D SDF for NP0270151 (3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

3D-SDF for NP0270151 (3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

PDB for NP0270151 (3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

3D PDB for NP0270151 (3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

SMILES for NP0270151 (3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

INCHI for NP0270151 (3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

Structure for NP0270151 (3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

3D Structure for NP0270151 (3-{[2-({[2-(2,3-dihydroxyphenyl)-4-methyl-5h-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-6-(n-hydroxytetradec-5-enamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)