NP-MRD: Showing NP-Card for 3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid (NP0270660)

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Record Information

Version

2.0

Created at

2022-09-08 16:41:13 UTC

Updated at

2022-09-08 16:41:13 UTC

NP-MRD ID

NP0270660

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid

Description

3-Methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]pentanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid is found in Lyngbya confervoides. 3-Methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]pentanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520052D          

 69 72  0  0  0  0            999 V2000
   -4.3490   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    0.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -0.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.5948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    4.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    5.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    6.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265    2.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901    1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423    2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7809    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331    1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8490    1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6126    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7239    0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4875    0.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0717    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3081    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241   -0.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944   -2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -4.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -5.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -1.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -1.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    1.3878    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
  3  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 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
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 50 56  1  0  0  0  0
 47 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 10 62  1  0  0  0  0
 62 63  2  0  0  0  0
 60 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
  5 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
M  END

     RDKit          3D

140143  0  0  0  0  0  0  0  0999 V2000
    9.0617    2.1429    3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332    1.5742    2.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    1.0557    1.2702 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8545    0.0877    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0091    0.5538    0.1472 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3003    1.3201   -0.8008 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    1.6382   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    2.6907   -0.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    0.4486   -0.9122 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    0.1360   -0.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7637    0.5897   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    2.0071   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    2.2401    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    3.7382    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    4.0860    1.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    3.6696    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    3.2288    2.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    3.5862    0.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0813    5.0526    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    5.8093   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    6.8378   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    6.3820   -2.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651    7.1738   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    8.4787   -3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311    9.3329   -4.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    8.9737   -1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    8.2115   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    2.9638   -0.6287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.9916   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109    2.3737   -2.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    0.5280   -1.0813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5839    0.1371    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -0.9646    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -1.3603    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139   -2.0714    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9747   -1.4066    3.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2339   -1.0724    2.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1746   -0.8913    3.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6556   -1.0656    5.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6071   -0.9393    6.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3855   -1.3544    5.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -1.5605    4.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -0.0335   -1.6535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    0.5933   -2.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -0.8945   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533   -0.4995   -1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -2.2756   -0.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0702   -3.1963   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -4.5664   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -5.6476   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -5.3730   -3.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -6.4138   -4.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -7.7048   -4.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -8.6501   -5.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -8.0266   -2.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   -6.9569   -1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -2.5359    0.5987 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -2.3436    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -1.7705    2.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -2.6544    0.1947 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0446   -4.2092    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -4.7915   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -4.8349    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -2.1779    0.8169 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -1.3023    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424   -1.7694    0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050   -0.4120   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6111    0.1727   -1.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -1.7823   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    2.4173    2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2434    1.3385    4.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6557    3.0089    3.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    0.6258    2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.2631    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830    2.0086    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7279    0.2247    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267    0.2687    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719   -0.9277    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171520052D          

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M  END
> <DATABASE_ID>
NP0270660

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(NC(=O)NC1CCCCNC(=O)C(CCC2=CC=C(O)C=C2)NC(=O)C(CCCCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=C(O)C=C2)NC(=O)C(NC1=O)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H71N7O11/c1-6-32(4)44(50(67)68)57-51(69)55-39-12-9-10-30-52-45(62)40(28-20-34-16-24-37(60)25-17-34)53-47(64)42(13-8-7-11-33-14-22-36(59)23-15-33)58(5)49(66)41(29-21-35-18-26-38(61)27-19-35)54-48(65)43(31(2)3)56-46(39)63/h14-19,22-27,31-32,39-44,59-61H,6-13,20-21,28-30H2,1-5H3,(H,52,62)(H,53,64)(H,54,65)(H,56,63)(H,67,68)(H2,55,57,69)

> <INCHI_KEY>
CQFDBEAGHPQKOL-UHFFFAOYSA-N

> <FORMULA>
C51H71N7O11

> <MOLECULAR_WEIGHT>
958.167

> <EXACT_MASS>
957.521156134

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
104.43650792261435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-methylpentanoic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
5.665590646999999

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.170741016188547

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.877652708647693

> <JCHEM_PKA_STRONGEST_BASIC>
-5.440784643600016

> <JCHEM_POLAR_SURFACE_AREA>
275.83

> <JCHEM_REFRACTIVITY>
257.6885000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[({6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -8.118  -0.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.784   0.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.451  -0.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.451  -2.029   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.117   0.281   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.783  -0.489   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.450   0.281   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.450   1.821   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.116  -0.489   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.218   0.281   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.042   1.275   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.625   2.701   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.161   2.587   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.537   3.560   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.962   2.977   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.180   3.920   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.972   5.446   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.605   3.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.397   4.863   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.615   5.806   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.407   7.332   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.982   7.915   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.774   9.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.991  10.383   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.784  11.909   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.417   9.800   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.625   8.275   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.823   4.280   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.248   3.697   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.466   4.640   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.456   2.171   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.881   1.588   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.099   2.531   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.524   1.948   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.742   2.891   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.167   2.308   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.385   3.251   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.810   2.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.018   1.142   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      21.443   0.559   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.800   0.199   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.375   0.782   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       9.238   1.228   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       7.813   1.811   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.446  -0.298   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.872  -0.881   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.229  -1.241   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.436  -2.767   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.862  -3.350   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.070  -4.876   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.495  -5.459   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.703  -6.985   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.485  -7.928   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.693  -9.453   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.060  -7.345   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.852  -5.819   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       6.803  -0.658   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       5.586  -1.601   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.793  -3.127   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.160  -1.018   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       2.943  -1.961   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       1.517  -1.378   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       0.320  -2.347   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.368  -2.544   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.150  -3.487   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.179  -3.853   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.117   1.821   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -2.783   2.591   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -5.451   2.591   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   67                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   62                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28   18   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
CONECT   43   31   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   57                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   50                                                       
CONECT   57   47   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   64                                                  
CONECT   61   60   62                                                       
CONECT   62   61   10   63                                                  
CONECT   63   62                                                            
CONECT   64   60   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67    5   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

View in JSmol

Synonyms

Value	Source
3-Methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]pentanoate	Generator

Chemical Formula

C₅₁H₇₁N₇O₁₁

Average Mass

958.1670 Da

Monoisotopic Mass

957.52116 Da

IUPAC Name

2-[({6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-methylpentanoic acid

Traditional Name

2-[({6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)NC1CCCCNC(=O)C(CCC2=CC=C(O)C=C2)NC(=O)C(CCCCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=C(O)C=C2)NC(=O)C(NC1=O)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C51H71N7O11/c1-6-32(4)44(50(67)68)57-51(69)55-39-12-9-10-30-52-45(62)40(28-20-34-16-24-37(60)25-17-34)53-47(64)42(13-8-7-11-33-14-22-36(59)23-15-33)58(5)49(66)41(29-21-35-18-26-38(61)27-19-35)54-48(65)43(31(2)3)56-46(39)63/h14-19,22-27,31-32,39-44,59-61H,6-13,20-21,28-30H2,1-5H3,(H,52,62)(H,53,64)(H,54,65)(H,56,63)(H,67,68)(H2,55,57,69)

InChI Key

CQFDBEAGHPQKOL-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

Species Name	Source	Reference
Lyngbya confervoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Isoleucine or derivatives
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Isourea
Lactam
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidamide
Carbonyl group
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	3	ALOGPS
logP	5.67	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	275.83 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	257.69 m³·mol⁻¹	ChemAxon
Polarizability	104.44 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

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

74327644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid (NP0270660)

MOL for NP0270660 (3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

3D MOL for NP0270660 (3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

3D SDF for NP0270660 (3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

3D-SDF for NP0270660 (3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

PDB for NP0270660 (3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

3D PDB for NP0270660 (3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

SMILES for NP0270660 (3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

INCHI for NP0270660 (3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

Structure for NP0270660 (3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

3D Structure for NP0270660 (3-methyl-2-[({2,5,11,14-tetrahydroxy-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)