NP-MRD: Showing NP-Card for 3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid (NP0226361)

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Record Information

Version

2.0

Created at

2022-09-06 05:22:15 UTC

Updated at

2022-09-06 05:22:15 UTC

NP-MRD ID

NP0226361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

3-Phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoic acid 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. Based on a literature review very few articles have been published on 3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062207222D          

 65 68  0  0  0  0            999 V2000
    7.0579    6.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2592    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    5.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    6.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    6.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346    5.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    6.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    6.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    6.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    7.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    6.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    6.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    4.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    4.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    7.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    8.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    8.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    7.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    8.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    8.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    9.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   10.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987   11.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   11.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   11.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   12.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   12.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   13.4685    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    3.7963   13.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   13.9736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1146   10.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782   11.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   11.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305   10.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941   10.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054   11.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690   12.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2803   12.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439   13.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962   12.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   13.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849   11.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213   11.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192    9.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556    9.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    9.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350    9.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    8.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237    8.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    8.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1396    8.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    9.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0145    9.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6668    9.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7918    8.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    7.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    7.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    6.6770    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  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 10 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  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
 34 36  1  0  0  0  0
 37 31  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 49  1  0  0  0  0
 40 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 57 62  1  0  0  0  0
 63 54  1  4  0  0  0
 63 64  2  0  0  0  0
  4 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  CHG  2  34   1  36  -1
M  END

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
    4.8822    2.2907   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.0228   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    3.8833   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    2.0429    0.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3580    1.2835   -1.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    0.1095   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -0.2633   -2.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -0.9500   -0.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8278   -0.5527    0.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -0.9523    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -0.4033    2.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058   -1.9093    0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982   -1.5635   -0.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8469   -1.0616    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1750   -0.6911    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3388    0.6086    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5862    0.9853   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6289    0.0926   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4518   -1.1811    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2103   -1.5961    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5692   -2.7267   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -3.8262   -0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -2.6230   -1.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -2.1284   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.9367    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -3.1780    1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -2.9488    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -3.0799   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -3.0054   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -3.1564   -2.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -2.7341   -0.0545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4234   -4.1320    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576   -4.0825    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -5.7652    1.5510 S   0  0  0  0  0  3  0  0  0  0  0  0
   -3.9028   -6.3436    2.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -5.7059    2.3575 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8988   -2.2131   -0.9531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465   -1.0610   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -1.0320   -2.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813    0.2180   -0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0605    1.2474   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2863    1.0126    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1632   -0.0762   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0910    0.2077   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9581   -0.7706   -1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9383   -2.0347   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8520   -2.9660   -1.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0176   -2.2923   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362   -1.3278    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.8592   -1.2924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    1.1891   -2.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.1458   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    0.7745   -1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    1.8044    0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0590    2.9189    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    3.9646   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    5.1302    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    6.2201    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    7.3474    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    7.4289    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    6.3761   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    5.2286   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    2.3427    0.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    2.8054    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    4.1881    0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    1.9278    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    1.4914   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456    2.9886   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726    3.6647    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    3.8053   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    3.6441   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    4.9598   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.4983    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.3385   -3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -1.3642   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687    0.5916    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -2.8813    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   -0.7180   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365   -0.1731    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -1.8939    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769    1.2952    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7342    1.9979   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6112    0.3865   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2506   -1.9218    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277   -2.5861    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9475   -3.0766   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  34   1  36  -1
M  END


  Mrv1652309062207222D          

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M  CHG  2  34   1  36  -1
M  END
> <DATABASE_ID>
NP0226361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1N=C(O)C(CCCCN=C(O)C(CC[S+](C)[O-])N=C(O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=CC=C2)N=C1O)N=C(O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H63N7O10S/c1-30(2)40-44(59)50-37(24-20-31-13-7-5-8-14-31)45(60)54(3)39(25-21-32-18-22-34(55)23-19-32)43(58)49-36(26-28-65(4)64)41(56)48-27-12-11-17-35(42(57)53-40)51-47(63)52-38(46(61)62)29-33-15-9-6-10-16-33/h5-10,13-16,18-19,22-23,30,35-40,55H,11-12,17,20-21,24-29H2,1-4H3,(H,48,56)(H,49,58)(H,50,59)(H,53,57)(H,61,62)(H2,51,52,63)

> <INCHI_KEY>
ULVLGVQLKGBBDN-UHFFFAOYSA-N

> <FORMULA>
C47H63N7O10S

> <MOLECULAR_WEIGHT>
918.12

> <EXACT_MASS>
917.435712431

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
98.82047506998619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoic acid

> <JCHEM_LOGP>
3.4468798158689355

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3368395751475073

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.302946456855172

> <JCHEM_PKA_STRONGEST_BASIC>
11.696926116637025

> <JCHEM_POLAR_SURFACE_AREA>
269.89

> <JCHEM_REFRACTIVITY>
247.78099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      13.175  11.962   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.684  11.576   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.272  10.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.605  12.675   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.935  11.288   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.410  11.496   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.345  10.383   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.136  13.011   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.802  12.241   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.468  13.011   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.468  14.551   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.135  12.241   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.801  13.011   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.467  12.241   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.467  10.701   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.801   9.931   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.801   8.391   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.467   7.621   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.134   8.391   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.134   9.931   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.801  14.551   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.467  15.321   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.135  15.321   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.849  14.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.057  15.626   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.840  16.569   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.047  18.095   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.830  19.038   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.038  20.563   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.820  21.506   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.463  21.146   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.671  22.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.453  23.615   0.000  0.00  0.00           C+0
HETATM   34  S   UNK     0       5.661  25.141   0.000  0.00  0.00           S+1
HETATM   35  C   UNK     0       7.086  25.724   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.444  26.084   0.000  0.00  0.00           O-1
HETATM   37  N   UNK     0       7.681  20.203   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       9.106  20.786   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.314  22.312   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.324  19.844   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.749  20.427   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.957  21.952   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.382  22.535   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.590  24.061   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.015  24.644   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.233  23.701   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.658  24.284   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.025  22.175   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.600  21.592   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      10.116  18.318   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       8.690  17.735   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.333  17.375   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.759  17.958   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.126  15.849   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.551  16.432   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.768  15.489   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.194  16.072   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.402  17.598   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.827  18.181   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.045  17.238   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.837  15.712   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.411  15.129   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      12.343  14.906   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      12.135  13.380   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      13.373  12.464   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   64                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    8   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   50                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   43                                                       
CONECT   50   40   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   63                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   57                                                       
CONECT   63   54   64                                                       
CONECT   64   63    4   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

View in JSmol

Synonyms

Value	Source
3-Phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoate	Generator
3-Phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulphinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoate	Generator
3-Phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulphinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoic acid	Generator

Chemical Formula

C₄₇H₆₃N₇O₁₀S

Average Mass

918.1200 Da

Monoisotopic Mass

917.43571 Da

IUPAC Name

3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C1N=C(O)C(CCCCN=C(O)C(CC[S+](C)[O-])N=C(O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=CC=C2)N=C1O)N=C(O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C47H63N7O10S/c1-30(2)40-44(59)50-37(24-20-31-13-7-5-8-14-31)45(60)54(3)39(25-21-32-18-22-34(55)23-19-32)43(58)49-36(26-28-65(4)64)41(56)48-27-12-11-17-35(42(57)53-40)51-47(63)52-38(46(61)62)29-33-15-9-6-10-16-33/h5-10,13-16,18-19,22-23,30,35-40,55H,11-12,17,20-21,24-29H2,1-4H3,(H,48,56)(H,49,58)(H,50,59)(H,53,57)(H,61,62)(H2,51,52,63)

InChI Key

ULVLGVQLKGBBDN-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 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
Phenylalanine or derivatives
Macrolactam
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Carbonic acid derivative
Secondary carboxylic acid amide
Sulfoxide
Urea
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Sulfinyl compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
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	3.45	ChemAxon
pKa (Strongest Acidic)	-4.3	ChemAxon
pKa (Strongest Basic)	11.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.89 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	247.78 m³·mol⁻¹	ChemAxon
Polarizability	98.82 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

76512076

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid (NP0226361)

MOL for NP0226361 (3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

3D MOL for NP0226361 (3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

3D SDF for NP0226361 (3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

3D-SDF for NP0226361 (3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

PDB for NP0226361 (3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

3D PDB for NP0226361 (3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

SMILES for NP0226361 (3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

INCHI for NP0226361 (3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

Structure for NP0226361 (3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

3D Structure for NP0226361 (3-phenyl-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)