NP-MRD: Showing NP-Card for (3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone (NP0293144)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 01:00:04 UTC

Updated at

2022-09-10 01:00:04 UTC

NP-MRD ID

NP0293144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone

Description

Bouillonamide A 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. (3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone is found in Moorea bouillonii. (3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone was first documented in 2013 (PMID: 23966034). Based on a literature review very few articles have been published on Bouillonamide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203002D          

 59 61  0  0  1  0            999 V2000
    5.9363    5.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250    5.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    4.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    5.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421    6.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121    4.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    4.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953    3.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  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  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  4  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 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
 47 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 49 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
  3 59  1  0  0  0  0
M  END

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
    6.7105    1.5440    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    0.4629    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    1.0194    0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3360    2.0790    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    3.4899    1.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9363    4.4089    2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    3.8636    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    5.1332    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    5.2044    2.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    6.3363    0.5786 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    7.6157    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    6.3871   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    5.6729   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    4.6947   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    4.7066   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900    3.3023   -1.0654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7943    3.3840   -2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    2.7117    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    3.2058    1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    1.9540   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    1.0741   -0.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8989    1.6221    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9757    2.2614    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    0.6087    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.2556   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    0.6910   -2.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648   -0.9224   -1.5451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -1.0406   -2.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -1.9341   -0.6450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6943   -2.4484    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -3.4958    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -3.1356    2.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -4.0786    3.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -5.4265    3.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -5.8217    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -4.8445    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -3.1046   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -3.7497   -2.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -3.6224   -1.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -5.0520   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -3.1001   -1.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3809   -3.5406   -2.7996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5878   -3.0496   -3.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -4.9169   -2.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -1.6855   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -0.7783   -1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -1.2589   -0.8477 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -0.0744   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -1.9836    0.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2942   -2.8785   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   -3.6176    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466   -3.2191    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -3.9420    2.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -5.1315    2.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -5.5693    2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -4.8377    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -1.0320    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -1.5385    2.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    0.1737    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7484    1.0933    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143    2.2591    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    2.0094   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    0.0114    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -0.2940   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    1.6234   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    1.9307    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    2.0158    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    3.5245    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    5.4467    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    4.3505    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    4.0603    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    3.0222    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    3.9949   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    8.1223    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    7.4416    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    8.2367    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    7.1194   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    5.8110   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    3.6498   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    4.9434    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    5.3990   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    5.1105    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    2.6668   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    2.5939   -3.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    4.3542   -2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    3.2241   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    3.7825    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398    0.3256    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313    2.4112   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509    3.2101    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    2.4949    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    1.5319    2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9928    1.1060    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0215   -0.0128    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779   -0.0978   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -0.3086   -3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -0.6417   -3.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -2.0035   -3.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.4816    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -1.6912    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -2.9957   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -2.0809    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -3.7784    4.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -6.1531    3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -6.8758    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486   -5.1973   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -5.6215   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -5.1037    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -5.5581   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -3.6363   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -3.1318   -2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -3.6161   -3.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -1.9758   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -3.1513   -4.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -5.3471   -3.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051    0.8512   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -0.2515   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    0.1641   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -2.6862    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -3.6177   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -2.2806   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -2.3093    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861   -3.5818    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -5.7018    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -6.5199    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -5.2219    0.5720 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 41 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 49 57  1  0
 57 58  2  0
 57 59  1  0
 59  3  1  0
 36 31  1  0
 56 51  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  6
  4 66  1  0
  4 67  1  0
  5 68  1  6
  6 69  1  0
  6 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
 11 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  0
 15 82  1  0
 16 83  1  6
 17 84  1  0
 17 85  1  0
 17 86  1  0
 19 87  1  0
 21 88  1  1
 22 89  1  0
 23 90  1  0
 23 91  1  0
 23 92  1  0
 24 93  1  0
 24 94  1  0
 24 95  1  0
 28 96  1  0
 28 97  1  0
 28 98  1  0
 29 99  1  1
 30100  1  0
 30101  1  0
 32102  1  0
 33103  1  0
 34104  1  0
 35105  1  0
 36106  1  0
 40107  1  0
 40108  1  0
 40109  1  0
 41110  1  1
 42111  1  6
 43112  1  0
 43113  1  0
 43114  1  0
 44115  1  0
 48116  1  0
 48117  1  0
 48118  1  0
 49119  1  1
 50120  1  0
 50121  1  0
 52122  1  0
 53123  1  0
 54124  1  0
 55125  1  0
 56126  1  0
M  END


  Mrv1652309102203002D          

 59 61  0  0  1  0            999 V2000
    5.9363    5.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250    5.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    4.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    5.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421    6.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121    4.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    4.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953    3.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  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  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  4  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 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
 47 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 49 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
  3 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC(C)CC(=O)N(C)C=CCCC(C)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N(C)[C@@H](C(C)O)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C46H67N5O8/c1-11-36-26-31(4)27-39(53)48(7)25-19-18-20-32(5)42(54)47-40(30(2)3)44(56)49(8)37(28-34-21-14-12-15-22-34)43(55)51(10)41(33(6)52)45(57)50(9)38(46(58)59-36)29-35-23-16-13-17-24-35/h12-17,19,21-25,30-33,36-38,40-41,52H,11,18,20,26-29H2,1-10H3,(H,47,54)/t31?,32?,33?,36?,37-,38-,40-,41-/m0/s1

> <INCHI_KEY>
LJNGIVUAMWQJIA-WDZYBAFLSA-N

> <FORMULA>
C46H67N5O8

> <MOLECULAR_WEIGHT>
818.069

> <EXACT_MASS>
817.498964137

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.43831612530516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-4,7,10,15,20,23-hexamethyl-12-(propan-2-yl)-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone

> <JCHEM_LOGP>
5.822775256666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.614797285617396

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.709884845365915

> <JCHEM_PKA_STRONGEST_BASIC>
1.744206674021622

> <JCHEM_POLAR_SURFACE_AREA>
160.35999999999996

> <JCHEM_REFRACTIVITY>
228.02220000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      11.081  11.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.873   9.548   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.091   8.605   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.567  10.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.107  10.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.012  11.316   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.583   8.605   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.354   8.441   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      16.004   6.160   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.339  -1.540   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      18.672  -1.540   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      16.004  -3.080   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      15.378  -4.487   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.337  -1.540   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      14.670   0.770   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.670   3.850   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      12.003   3.850   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.138   6.321   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.669   7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   59                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   57                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51                                                       
CONECT   57   49   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57    3                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

View in JSmol

Synonyms

Value	Source
Bouillonamide	MeSH

Chemical Formula

C₄₆H₆₇N₅O₈

Average Mass

818.0690 Da

Monoisotopic Mass

817.49896 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1CC(C)CC(=O)N(C)C=CCCC(C)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N(C)[C@@H](C(C)O)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)O1

InChI Identifier

InChI=1S/C46H67N5O8/c1-11-36-26-31(4)27-39(53)48(7)25-19-18-20-32(5)42(54)47-40(30(2)3)44(56)49(8)37(28-34-21-14-12-15-22-34)43(55)51(10)41(33(6)52)45(57)50(9)38(46(58)59-36)29-35-23-16-13-17-24-35/h12-17,19,21-25,30-33,36-38,40-41,52H,11,18,20,26-29H2,1-10H3,(H,47,54)/t31?,32?,33?,36?,37-,38-,40-,41-/m0/s1

InChI Key

LJNGIVUAMWQJIA-WDZYBAFLSA-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
Moorea bouillonii	LOTUS Database	35616633

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
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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

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

139588400

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tan LT, Okino T, Gerwick WH: Bouillonamide: a mixed polyketide-peptide cytotoxin from the marine cyanobacterium Moorea bouillonii. Mar Drugs. 2013 Aug 19;11(8):3015-24. doi: 10.3390/md11083015. [PubMed:23966034 ]
LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone (NP0293144)

MOL for NP0293144 ((3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone)

3D MOL for NP0293144 ((3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone)

3D SDF for NP0293144 ((3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone)

3D-SDF for NP0293144 ((3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone)

PDB for NP0293144 ((3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone)

3D PDB for NP0293144 ((3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone)

SMILES for NP0293144 ((3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone)

INCHI for NP0293144 ((3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone)

Structure for NP0293144 ((3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone)

3D Structure for NP0293144 ((3s,6s,9s,12s)-3,9-dibenzyl-25-ethyl-14-hydroxy-6-(1-hydroxyethyl)-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacosa-13,18-diene-2,5,8,11,21-pentone)