NP-MRD: Showing NP-Card for (3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol (NP0317294)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 17:05:37 UTC

Updated at

2022-09-11 17:05:38 UTC

NP-MRD ID

NP0317294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol

Description

Delavayin A belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Delavayin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219052D          

 46 48  0  0  1  0            999 V2000
    5.7158    8.2500    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
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  2  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
    5.0013    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  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   -0.0000    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
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    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
    5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 17 16  1  4  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  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  4  0  0  0
M  END

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
    3.3329    4.1888   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    3.1802   -1.3698 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4451    2.1285   -2.3216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    0.9680   -2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.0322   -3.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936    0.5866   -0.6377 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4242   -0.3182   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652   -0.7107    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.8405    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925   -2.1945    2.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   -1.4058    3.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -0.2666    2.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    0.0822    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    0.1970    0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -0.2630    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    0.2977    1.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -1.4537    0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0975   -1.9740   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -3.1570   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -4.4324   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -5.5558   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -5.3992   -2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -4.1508   -3.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -3.0304   -2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -1.2123   -0.0889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -0.7768   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -1.1627   -0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    0.1678    1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7211   -0.6829    2.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4395    0.1626    3.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -1.8048    1.9136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0455   -2.6635    3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -1.2779    1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.6020    0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    1.5146    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8380    1.5603    0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    2.5866   -0.6023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1460    2.1128   -1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    3.2260   -2.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    3.4033    0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    3.6980    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    4.7006    1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    3.0699   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    3.8607   -1.3164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    3.9559   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    4.8251   -2.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    5.2039   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    3.8886   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    4.1307   -2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    2.8180   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363   -0.4136   -3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    1.5615   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    0.2698   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -1.1940   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -2.5125    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -3.0828    3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -1.6536    4.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095    0.3344    3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    0.9876    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -0.1744    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -2.3248    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -1.1419   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -2.1483   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -4.5902   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -6.5521   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -6.2807   -3.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -4.0589   -3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -2.0703   -2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -0.9887   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641    0.9712    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -1.0439    2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    1.2169    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    0.1676    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -0.3097    4.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -2.4746    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130   -2.0847    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -3.4521    3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831   -3.2094    2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860   -1.4038    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621    0.8489   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498    3.3085   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    1.3555   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    1.6227   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    2.9730   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    5.6735    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    3.0814    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    1.9975   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    5.3800   -3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 31 33  1  0
 31 29  1  0
 29 30  1  0
 29 28  1  0
 28 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45  2  1  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 13  8  1  0
 24 19  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 31 75  1  6
 33 79  1  0
 29 71  1  1
 30 72  1  0
 30 73  1  0
 30 74  1  0
 28 70  1  1
 36 80  1  0
 37 81  1  6
 38 82  1  0
 38 83  1  0
 39 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  1  0
 46 88  1  0
  2 50  1  1
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 51  1  0
  6 52  1  1
  7 53  1  0
  7 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 16 60  1  0
 17 61  1  1
 18 62  1  0
 18 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 27 69  1  0
M  END


  Mrv1652309112219052D          

 46 48  0  0  1  0            999 V2000
    5.7158    8.2500    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
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  2  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
    5.0013    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  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   -0.0000    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
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    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
    5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 17 16  1  4  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  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0317294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)[C@H](C)[C@@H]1N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@H](C)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42N6O8/c1-18(20(3)40)27-32(46)37-24(15-22-12-8-5-9-13-22)30(44)36-23(14-21-10-6-4-7-11-21)29(43)34-19(2)28(42)33-16-26(41)35-25(17-39)31(45)38-27/h4-13,18-20,23-25,27,39-40H,14-17H2,1-3H3,(H,33,42)(H,34,43)(H,35,41)(H,36,44)(H,37,46)(H,38,45)/t18-,19-,20?,23-,24-,25-,27-/m0/s1

> <INCHI_KEY>
MUIJADDNJGTWGO-FGEALMMZSA-N

> <FORMULA>
C32H42N6O8

> <MOLECULAR_WEIGHT>
638.722

> <EXACT_MASS>
638.306412336

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.37914446693122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S)-6,9-dibenzyl-12-[(2R)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol

> <JCHEM_LOGP>
-1.989360028820765

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-6.093235905865684

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.648294318046667

> <JCHEM_PKA_STRONGEST_BASIC>
15.211582870222482

> <JCHEM_POLAR_SURFACE_AREA>
235.99999999999997

> <JCHEM_REFRACTIVITY>
168.4467

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S)-6,9-dibenzyl-12-[(2R)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.002  10.780   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.335   9.240   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      10.669   6.160   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      10.669   9.240   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   25   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   36   45                                                       
CONECT   45   44    6   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂N₆O₈

Average Mass

638.7220 Da

Monoisotopic Mass

638.30641 Da

IUPAC Name

(3S,6S,9S,12S,15S)-6,9-dibenzyl-12-[(2R)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol

Traditional Name

(3S,6S,9S,12S,15S)-6,9-dibenzyl-12-[(2R)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol

CAS Registry Number

Not Available

SMILES

CC(O)[C@H](C)[C@@H]1N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@H](C)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C1O

InChI Identifier

InChI=1S/C32H42N6O8/c1-18(20(3)40)27-32(46)37-24(15-22-12-8-5-9-13-22)30(44)36-23(14-21-10-6-4-7-11-21)29(43)34-19(2)28(42)33-16-26(41)35-25(17-39)31(45)38-27/h4-13,18-20,23-25,27,39-40H,14-17H2,1-3H3,(H,33,42)(H,34,43)(H,35,41)(H,36,44)(H,37,46)(H,38,45)/t18-,19-,20?,23-,24-,25-,27-/m0/s1

InChI Key

MUIJADDNJGTWGO-FGEALMMZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary 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
logP	-2	ChemAxon
pKa (Strongest Acidic)	-7.6	ChemAxon
pKa (Strongest Basic)	15.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	236 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	168.45 m³·mol⁻¹	ChemAxon
Polarizability	66.38 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

C00050055

Chemspider ID

9976900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11802232

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol (NP0317294)

MOL for NP0317294 ((3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

3D MOL for NP0317294 ((3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

3D SDF for NP0317294 ((3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

3D-SDF for NP0317294 ((3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

PDB for NP0317294 ((3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

3D PDB for NP0317294 ((3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

SMILES for NP0317294 ((3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

INCHI for NP0317294 ((3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

Structure for NP0317294 ((3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

3D Structure for NP0317294 ((3s,6s,9s,12s,15s)-6,9-dibenzyl-12-[(2r)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)