NP-MRD: Showing NP-Card for n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid (NP0211528)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 09:50:50 UTC

Updated at

2022-09-05 09:50:51 UTC

NP-MRD ID

NP0211528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid

Description

N-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5-dioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on N-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5-dioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052211502D          

 61 63  0  0  0  0            999 V2000
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   10.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  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
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 32 58  1  0  0  0  0
 28 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
   13.8909    5.1062    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0132    3.9833    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6296    3.0956   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7490    1.9480    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4717    2.4240    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6766    1.1917    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3398    0.3155    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298   -0.0189   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    0.4122    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    1.1234   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    2.2716   -1.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.7695   -1.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -0.3974   -0.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6957   -1.5102   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -2.8437   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -3.7242   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -5.0210   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -5.5023   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -6.8181   -1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -4.6330   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -3.3267   -2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509    0.0151   -0.9456 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5398    0.2154   -2.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -0.7530   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.8130    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -0.1017    1.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.4136    1.8022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -2.2079    1.7722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3513   -2.0736    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -2.4881   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555   -1.5745    0.8697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.4785   -0.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5059   -2.5458   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341   -2.5188   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357   -1.6635   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7459   -1.5467   -2.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6713   -0.9444   -0.7071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1953   -0.6218    0.5531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5990   -1.2813    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1793   -1.2940    1.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4704   -0.5757   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2713    0.7578    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4740    1.1726    1.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2794    1.7115    1.3095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201    2.4347    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    2.0477    0.5169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1702    3.4991    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365    3.9205   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5106    4.4771    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6748    4.8383   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7663    4.6392   -1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9417    5.0089   -2.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6940    4.0811   -2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5516    3.7271   -1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    1.6593    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    2.3898    2.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.6158    0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -0.0783   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -3.6645    1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -4.1119    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -4.6091    2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4798    4.7365   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    5.5263    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2508    5.9319    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1368    4.4688    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139    3.4098    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5815    2.6392   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1785    3.6815   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2730    1.3282    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5304    1.3538   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8311    2.9881    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7412    2.9726    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3108    0.5544    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8178    1.4826    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1624   -0.1322   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0407   -0.6917   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480    1.1054    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950   -0.4463    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    2.8276   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -0.4717    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167   -1.5243   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513   -1.1303   -2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600   -3.3783    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -5.7254    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -7.5712   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -5.0316   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -2.7255   -3.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    1.0902   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    0.6140   -2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.7751   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911   -0.1797   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    0.6910    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -2.0058    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -1.8066   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -1.7186   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -3.4992    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876   -3.5446   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468   -0.7805   -3.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6209   -1.2356    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4867   -2.3472    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7012   -2.2797    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9619   -0.4820    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3974   -1.1871    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8187   -0.0315   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0344   -1.3485   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2126    0.1039    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4868    2.7890    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8051    3.3237    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2042    1.8125    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1626    1.5192   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191    3.7093   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289    4.1884    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4608    4.6514    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5054    5.2751   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6527    4.3183   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7799    3.9314   -3.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198    3.2893   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471   -0.0453   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    0.4050   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -3.6940    2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -5.1830    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -4.1239   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -3.5778    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -4.4871    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -4.6146    3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -5.6397    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 59  1  0
 59 60  1  0
 59 61  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 58  1  0
 58 57  1  0
 57 55  1  0
 55 56  2  0
 55 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 46 44  1  0
 44 45  1  0
 44 42  1  0
 42 43  2  0
 42 38  1  0
 38 37  1  0
 37 35  2  0
 35 36  1  0
 35 34  1  0
 34 33  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 21 15  1  0
 33 32  1  0
 54 48  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  6 74  1  0
  7 75  1  0
  8 76  1  0
  9 77  1  0
  9 78  1  0
 11 79  1  0
 13 80  1  1
 14 81  1  0
 14 82  1  0
 16 83  1  0
 17 84  1  0
 19 85  1  0
 20 86  1  0
 21 87  1  0
 22 88  1  1
 23 89  1  0
 24 90  1  0
 24 91  1  0
 26 92  1  0
 28 93  1  1
 59120  1  0
 60121  1  0
 60122  1  0
 60123  1  0
 61124  1  0
 61125  1  0
 61126  1  0
 30 94  1  0
 32 95  1  6
 58118  1  0
 58119  1  0
 46110  1  6
 47111  1  0
 47112  1  0
 49113  1  0
 50114  1  0
 52115  1  0
 53116  1  0
 54117  1  0
 45107  1  0
 45108  1  0
 45109  1  0
 38 99  1  1
 36 98  1  0
 34 97  1  0
 33 96  1  0
 39100  1  0
 40101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 41106  1  0
M  END


  Mrv1652309052211502D          

 61 63  0  0  0  0            999 V2000
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   10.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  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
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 32 58  1  0  0  0  0
 28 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC=CCC(O)=NC(CC1=CC=C(O)C=C1)C(O)CC(O)=NC(C(C)C)C(O)=NC1COC(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(N=C(O)C=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H65N5O10/c1-7-8-9-10-11-12-13-14-39(55)48-36(25-31-15-20-34(52)21-16-31)38(54)27-41(57)50-42(29(2)3)44(58)47-33-19-24-40(56)49-43(30(4)5)45(59)51(6)37(46(60)61-28-33)26-32-17-22-35(53)23-18-32/h12-13,15-24,29-30,33,36-38,42-43,52-54H,7-11,14,25-28H2,1-6H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)

> <INCHI_KEY>
UBZNAKXZNUCQQB-UHFFFAOYSA-N

> <FORMULA>
C46H65N5O10

> <MOLECULAR_WEIGHT>
848.051

> <EXACT_MASS>
847.473143313

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
92.76426480467606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5-dioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid

> <JCHEM_LOGP>
7.477218442544792

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.968289717125818

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7467428464331674

> <JCHEM_PKA_STRONGEST_BASIC>
3.094505898420286

> <JCHEM_POLAR_SURFACE_AREA>
237.65999999999997

> <JCHEM_REFRACTIVITY>
234.2126000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.000  13.860   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       6.668  13.090   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       9.336  16.170   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335  20.020   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       8.002  20.020   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  23.870   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336  23.870   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      10.669  21.560   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      12.003  22.330   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      17.338  17.710   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.535  19.089   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.003  17.710   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   13   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   59                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   58                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   48                                                       
CONECT   55   46   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   32                                                       
CONECT   59   28   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

View in JSmol

Synonyms

Value	Source
N-(3-Hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5-dioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidate	Generator

Chemical Formula

C₄₆H₆₅N₅O₁₀

Average Mass

848.0510 Da

Monoisotopic Mass

847.47314 Da

IUPAC Name

Traditional Name

N-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC=CCC(O)=NC(CC1=CC=C(O)C=C1)C(O)CC(O)=NC(C(C)C)C(O)=NC1COC(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(N=C(O)C=C1)C(C)C

InChI Identifier

InChI=1S/C46H65N5O10/c1-7-8-9-10-11-12-13-14-39(55)48-36(25-31-15-20-34(52)21-16-31)38(54)27-41(57)50-42(29(2)3)44(58)47-33-19-24-40(56)49-43(30(4)5)45(59)51(6)37(46(60)61-28-33)26-32-17-22-35(53)23-18-32/h12-13,15-24,29-30,33,36-38,42-43,52-54H,7-11,14,25-28H2,1-6H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)

InChI Key

UBZNAKXZNUCQQB-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Gamma amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Azacycle
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen 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	7.48	ChemAxon
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	3.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.66 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	234.21 m³·mol⁻¹	ChemAxon
Polarizability	92.76 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

85049050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid (NP0211528)

MOL for NP0211528 (n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid)

3D MOL for NP0211528 (n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid)

3D SDF for NP0211528 (n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid)

3D-SDF for NP0211528 (n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid)

PDB for NP0211528 (n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid)

3D PDB for NP0211528 (n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid)

SMILES for NP0211528 (n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid)

INCHI for NP0211528 (n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid)

Structure for NP0211528 (n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid)

3D Structure for NP0211528 (n-(3-hydroxy-4-{[1-({8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]-c-hydroxycarbonimidoyl}-1-(4-hydroxyphenyl)butan-2-yl)dec-3-enimidic acid)