NP-MRD: Showing NP-Card for Beauvericin (NP0069611)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 14:58:54 UTC

Updated at

2022-04-28 14:58:55 UTC

NP-MRD ID

NP0069611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Beauvericin

Description

(3R,6S,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 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. Beauvericin is found in Beauveria bassiana ATCC7159, Cordyceps cicadae, Cordyceps tenuipes, Fusarium incarnatum, Fusarium oxysporum EPH2RAA, Fusarium poae, Fusarium proliferatum, Fusarium proliferatuus, Fusarium subglutinans and Laetiporous sulphureus. Based on a literature review very few articles have been published on (3R,6S,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216582D          

 57 60  0  0  1  0            999 V2000
    4.6993   -3.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6993   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.6552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.3677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9849   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 16 36  1  0  0  0  0
 13 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  9 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  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
 41 46  1  0  0  0  0
  8 47  1  0  0  0  0
  5 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  1 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
M  END

     RDKit          3D

114117  0  0  0  0  0  0  0  0999 V2000
   -0.2056   -5.1481   -1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -4.9308   -0.2635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0817   -5.4883    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -3.3962   -0.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2204   -3.0295   -0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -2.0418   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -2.1433   -2.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -0.7312   -0.4125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5003   -0.8090    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   -1.5338    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -2.8700    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -3.4494    1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1790   -2.7437    1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -1.3963    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259   -0.8032    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    0.0453   -1.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -0.6245   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    1.4300   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    2.0896   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    2.1834   -1.6678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0450    3.0057   -2.8937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1706    3.9525   -2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    2.0968   -3.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    2.9096   -0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    2.9271    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    2.2947    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    3.7447    0.4313 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3563    5.1963    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    5.2620    2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    5.4190    3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    5.4677    4.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    5.3641    4.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    5.2041    3.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    5.1574    2.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731    3.7290   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    5.0350   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    2.6133   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    2.7407   -2.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    1.2462   -1.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4516    0.9712   -1.8204 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4433    1.0693   -3.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    2.0735   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.9379    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303   -0.2018    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -0.3312    1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -1.4156    0.7363 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8068   -2.0300    2.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -3.2387    2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -4.5302    2.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -5.6529    2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -5.5323    2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494   -4.2768    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331   -3.1670    2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -2.3299   -0.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -2.8650   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -2.7623   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -2.6043   -2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -4.6198   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -4.8782   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -6.2335   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561   -5.3598    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -5.2159    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -4.9981    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -6.5750    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -3.2881    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -0.1599   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    0.2416    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -1.3076    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -3.4848    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -4.5173    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1117   -3.2719    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0864   -0.8578    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    0.2502    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    0.0447   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470   -0.6500   -2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -1.6457   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    1.4531   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    3.5452   -3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    4.9340   -3.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    4.2095   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    3.6104   -2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    1.9515   -3.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    2.6397   -4.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    1.1207   -3.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    3.4423    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    5.5203    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    5.8703    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    5.4988    3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    5.5924    5.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    5.4016    5.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    5.1159    3.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    5.0335    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    5.4329   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    4.9800   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    5.7950   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    0.5369   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -0.0302   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    0.5428   -3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.1116   -3.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.5240   -3.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354    1.6987   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    2.6687   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    2.8203   -2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -0.9621    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -1.2989    2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -2.3401    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -4.5991    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -6.6524    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -6.3907    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397   -4.1657    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.1952    2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604   -2.1975   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -2.9727   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -3.8077   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 43  1  0
 43 44  1  0
 44 45  2  0
 44 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
 52 53  2  0
 46 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 56  4  1  0
 15 10  1  0
 34 29  1  0
 53 48  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  1
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  1
  8 66  1  1
  9 67  1  0
  9 68  1  0
 11 69  1  0
 12 70  1  0
 13 71  1  0
 14 72  1  0
 15 73  1  0
 17 74  1  0
 17 75  1  0
 17 76  1  0
 20 77  1  6
 27 85  1  1
 28 86  1  0
 28 87  1  0
 30 88  1  0
 31 89  1  0
 32 90  1  0
 33 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 36 95  1  0
 39 96  1  6
 46104  1  6
 47105  1  0
 47106  1  0
 49107  1  0
 50108  1  0
 51109  1  0
 52110  1  0
 53111  1  0
 55112  1  0
 55113  1  0
 55114  1  0
 40 97  1  6
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
 42102  1  0
 42103  1  0
 21 78  1  6
 22 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 23 84  1  0
M  END


  Mrv1652304282216582D          

 57 60  0  0  1  0            999 V2000
    4.6993   -3.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6993   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.6552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.3677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9849   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 16 36  1  0  0  0  0
 13 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  9 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  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
 41 46  1  0  0  0  0
  8 47  1  0  0  0  0
  5 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  1 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36+,37+,38+,39-/m0/s1

> <INCHI_KEY>
GYSCAQFHASJXRS-NUVCBEFGSA-N

> <FORMULA>
C45H57N3O9

> <MOLECULAR_WEIGHT>
783.963

> <EXACT_MASS>
783.409480427

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
84.32602201049157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
7.270860792

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.27859947844779

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.801215828238643

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9747143786190895

> <JCHEM_POLAR_SURFACE_AREA>
139.83000000000004

> <JCHEM_REFRACTIVITY>
213.46889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.772  -5.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.772  -4.303   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.106  -3.533   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.438  -3.533   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.438  -1.993   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.105  -1.223   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.105   0.317   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.771  -1.993   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.437  -1.223   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104  -1.993   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.770  -1.223   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.104  -3.533   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.770  -4.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.770  -5.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.564  -6.613   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.104  -6.613   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.104  -8.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.437  -8.923   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.437 -10.463   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.771  -8.153   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.105  -8.923   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.438  -8.153   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.772  -8.923   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       7.438  -6.613   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.105  -5.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.105 -10.463   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.438 -11.233   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.771 -11.233   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.770  -8.923   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.770 -10.463   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104 -11.233   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.104 -12.773   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.770 -13.543   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.564 -12.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.564 -11.233   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.437  -5.843   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.564  -3.533   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.897  -4.303   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.564  -1.993   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.437   0.317   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.104   1.087   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.770   0.317   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.564   1.087   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.564   2.627   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.770   3.397   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.104   2.627   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.771  -3.533   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.772  -1.223   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.772   0.317   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.106  -1.993   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.106  -6.613   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.439  -5.843   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.439  -4.303   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.773  -3.533   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.107  -4.303   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.107  -5.843   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.773  -6.613   0.000  0.00  0.00           C+0
CONECT    1    2   24   51                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   47                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   36                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    1   25                                                  
CONECT   25   24                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   17   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   16                                                            
CONECT   37   13   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    9   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47    8                                                            
CONECT   48    5   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    1   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₅₇N₃O₉

Average Mass

783.9630 Da

Monoisotopic Mass

783.40948 Da

IUPAC Name

(3R,6S,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

(3R,6S,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36+,37+,38+,39-/m0/s1

InChI Key

GYSCAQFHASJXRS-NUVCBEFGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Beauveria bassiana ATCC7159	Fungi	KNApSAcK
Cordyceps cicadae	LOTUS Database	35616633
Cordyceps tenuipes	LOTUS Database	35616633
Fusarium incarnatum	LOTUS Database	35616633
Fusarium oxysporum EPH2RAA	Fungi	KNApSAcK
Fusarium poae	LOTUS Database	35616633
Fusarium proliferatum	LOTUS Database	35616633
Fusarium proliferatuus	Fungi	KNApSAcK
Fusarium subglutinans	LOTUS Database	35616633
Laetiporous sulphureus	-	KNApSAcK

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
Tricarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	5.25	ALOGPS
logP	7.27	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.8	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	139.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	213.47 m³·mol⁻¹	ChemAxon
Polarizability	84.33 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

163009030

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Beauvericin (NP0069611)

MOL for NP0069611 (Beauvericin)

3D MOL for NP0069611 (Beauvericin)

3D SDF for NP0069611 (Beauvericin)

3D-SDF for NP0069611 (Beauvericin)

PDB for NP0069611 (Beauvericin)

3D PDB for NP0069611 (Beauvericin)

SMILES for NP0069611 (Beauvericin)

INCHI for NP0069611 (Beauvericin)

Structure for NP0069611 (Beauvericin)

3D Structure for NP0069611 (Beauvericin)