NP-MRD: Showing NP-Card for [(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid (NP0153708)

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Record Information

Version

2.0

Created at

2022-09-02 10:24:49 UTC

Updated at

2022-09-02 10:24:49 UTC

NP-MRD ID

NP0153708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid

Description

2-[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2R)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 2-[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2R)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212242D          

 65 66  0  0  1  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  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
   -0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   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    3.3000    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
    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 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
    8.5737    3.3000    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
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9639    2.8013    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
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    4.0388    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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  4  0  0  0
 57 59  1  0  0  0  0
 59 60  1  1  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 59 63  1  0  0  0  0
 63 64  2  0  0  0  0
  5 64  1  0  0  0  0
 64 65  1  4  0  0  0
M  END

     RDKit          3D

144145  0  0  0  0  0  0  0  0999 V2000
   15.0400   -3.8093    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5010   -3.0332    0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0252   -1.8174    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6852   -0.8001   -0.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8365   -1.5836    0.9423 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8935   -0.5539    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4606    0.7945    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939    1.9177    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0803    1.9431   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1246    3.0323   -1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8579    3.1511   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820    2.0394   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2285    0.7463    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193   -0.3170   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -0.2794    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    0.7764    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    0.3024    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    1.3328    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    1.2531    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.0482    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -1.1834    1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -2.4091    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -2.1964    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -3.3853    1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -4.5604    2.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -3.4740    1.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642   -2.5623    0.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3577   -3.2565    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -4.5327   -0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136   -2.9033    0.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661   -1.7809    1.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0993   -1.9154    2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7626   -0.8051    3.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0842   -0.8099    3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6588    0.2481    4.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9222    1.3641    4.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927    1.3779    4.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0132    0.3264    3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5796   -1.7706    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3171   -2.9046    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1087   -0.9471   -0.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170    0.2248   -0.8195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5911    0.6830   -0.9377 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4104   -0.3703   -1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7115    1.9694   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1602    2.4211   -1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6367    1.5777    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3129    3.7053   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6258    1.9023   -3.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312    2.6748   -4.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    0.7308   -3.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -0.3957   -2.5238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4636   -1.7002   -3.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858   -2.1016   -4.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -1.3889   -5.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951   -3.3219   -4.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -0.5289   -2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -0.0938   -3.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -1.0516   -1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -2.2164   -0.8083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3637   -3.4277   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3698   -0.4947   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5303   -0.2792   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6138   -2.1968    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9577   -0.7074    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6482   -0.6715   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7082    0.8431    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0509    2.8609    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9330    2.4053   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5707    1.8837   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2111    0.3185   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3914    0.9101    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022212242D          

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M  END
> <DATABASE_ID>
NP0153708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)CCCCCCCCCCCCCCCCCCNC(N)=N)[C@@H](C)OC(=O)[C@H](CC(O)=O)N=C(O)[C@H](CCN)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H79N9O9/c1-4-32(2)40-44(62)52-35(27-28-48)42(60)54-37(31-39(58)59)46(64)65-33(3)41(45(63)53-36(43(61)56-40)30-34-24-20-19-21-25-34)55-38(57)26-22-17-15-13-11-9-7-5-6-8-10-12-14-16-18-23-29-51-47(49)50/h19-21,24-25,32-33,35-37,40-41H,4-18,22-23,26-31,48H2,1-3H3,(H,52,62)(H,53,63)(H,54,60)(H,55,57)(H,56,61)(H,58,59)(H4,49,50,51)/t32-,33-,35+,36-,37+,40+,41+/m1/s1

> <INCHI_KEY>
BASKMSALPGCWIZ-WFBZPOTESA-N

> <FORMULA>
C47H79N9O9

> <MOLECULAR_WEIGHT>
914.203

> <EXACT_MASS>
913.60007516

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
105.35472244831604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2R)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
3.995843204786999

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.289215516163113

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8139549552183465

> <JCHEM_PKA_STRONGEST_BASIC>
12.268886866518162

> <JCHEM_POLAR_SURFACE_AREA>
314.47

> <JCHEM_REFRACTIVITY>
259.0708000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2R)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.334  10.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.334   8.470   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      30.675   6.930   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      33.342   6.930   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      32.008   4.620   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.533   5.229   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      -0.000   3.080   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -2.667   6.160   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -4.199   7.539   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   64                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   46                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   20   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   63                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   59   64                                                       
CONECT   64   63    5   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

View in JSmol

Synonyms

Value	Source
2-[(3S,6S,9S,12R,15S,16R)-6-(2-Aminoethyl)-12-benzyl-9-[(2R)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetate	Generator

Chemical Formula

C₄₇H₇₉N₉O₉

Average Mass

914.2030 Da

Monoisotopic Mass

913.60008 Da

IUPAC Name

Traditional Name

[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2R)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)CCCCCCCCCCCCCCCCCCNC(N)=N)[C@@H](C)OC(=O)[C@H](CC(O)=O)N=C(O)[C@H](CCN)N=C1O

InChI Identifier

InChI=1S/C47H79N9O9/c1-4-32(2)40-44(62)52-35(27-28-48)42(60)54-37(31-39(58)59)46(64)65-33(3)41(45(63)53-36(43(61)56-40)30-34-24-20-19-21-25-34)55-38(57)26-22-17-15-13-11-9-7-5-6-8-10-12-14-16-18-23-29-51-47(49)50/h19-21,24-25,32-33,35-37,40-41H,4-18,22-23,26-31,48H2,1-3H3,(H,52,62)(H,53,63)(H,54,60)(H,55,57)(H,56,61)(H,58,59)(H4,49,50,51)/t32-,33-,35+,36-,37+,40+,41+/m1/s1

InChI Key

BASKMSALPGCWIZ-WFBZPOTESA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid or derivatives
N-acyl-amine
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Fatty amide
Benzenoid
Guanidine
Lactam
Secondary carboxylic acid amide
Lactone
Carboxylic acid ester
Carboxamide group
Amino acid
Amino acid or derivatives
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
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	2.04	ALOGPS
logP	4	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	12.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	314.47 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	259.07 m³·mol⁻¹	ChemAxon
Polarizability	105.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8163928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9988343

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,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid (NP0153708)

MOL for NP0153708 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

3D MOL for NP0153708 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

3D SDF for NP0153708 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

3D-SDF for NP0153708 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

PDB for NP0153708 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

3D PDB for NP0153708 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

SMILES for NP0153708 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

INCHI for NP0153708 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

Structure for NP0153708 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

3D Structure for NP0153708 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-[(19-carbamimidamido-1-hydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)