NP-MRD: Showing NP-Card for (2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid (NP0172070)

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Record Information

Version

2.0

Created at

2022-09-03 08:51:45 UTC

Updated at

2022-09-03 08:51:45 UTC

NP-MRD ID

NP0172070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid

Description

Zizyphine A, also known as zizyphine-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. (2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid is found in Ziziphus jujuba. (2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid was first documented in 2019 (PMID: 31025998). Based on a literature review very few articles have been published on Zizyphine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032210512D          

 44 47  0  0  1  0            999 V2000
    4.2071    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    2.4003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8195    2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.7520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6761    1.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    3.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    2.7537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2471    3.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7574    4.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    4.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    2.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    0.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    0.2786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6344    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679   -1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0011   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463   -1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4199   -2.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -2.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922   -3.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -3.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -3.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -1.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0410   -2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    0.1383    0.0000 C   0  0  1  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
  3  5  1  0  0  0  0
  5  6  1  1  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  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 24 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 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
 37 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 19  1  1  0  0  0
M  END

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
   -3.7035   -0.6899    3.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    0.1401    3.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    1.3507    2.7893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4518    2.2994    2.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    1.0508    1.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9448    0.2477    0.6878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    0.4492   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    1.5552   -1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176   -0.3553   -1.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6352    0.4027   -1.5492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5860   -0.4764   -2.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4518    1.0354   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8753    2.0786    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -1.6142   -0.6077 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660   -0.2714    0.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -1.3157   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -2.4612   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -1.7171   -0.1789 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9063   -0.8149    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758   -1.1072    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283   -1.9601   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9883   -0.1939    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3871    0.9701   -1.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    1.0377   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    0.0782   -2.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    1.8393   -1.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6480    3.1172   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805    3.9427   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9483    1.6053   -0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6390    1.0813    1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.5438    0.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7703   -1.4786    4.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2195    1.8489    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1276   -3.2257   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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 31 82  1  0
M  END


  Mrv1652309032210512D          

 44 47  0  0  1  0            999 V2000
    4.2071    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    2.4003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8195    2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.7520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6761    1.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    3.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    2.7537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2471    3.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7574    4.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    4.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    2.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    0.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    0.2786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6344    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679   -1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0011   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463   -1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4199   -2.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -2.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922   -3.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -3.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -3.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -1.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0410   -2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    0.1383    0.0000 C   0  0  1  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
  3  5  1  0  0  0  0
  5  6  1  1  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  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 28 31  2  0  0  0  0
 24 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 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
 37 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 19  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0172070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](N=C(O)[C@H]([C@@H](C)CC)N(C)C)C(=O)N1CC[C@@H]2OC3=CC=C(\C=C/N=C(O)[C@@H]4CCCN4C(=O)[C@@H]12)C(OC)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1

> <INCHI_KEY>
NXCUAFMNFVTKHA-YEEQOOFQSA-N

> <FORMULA>
C33H49N5O6

> <MOLECULAR_WEIGHT>
611.784

> <EXACT_MASS>
611.368284318

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
64.96270312327039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0^{3,7}.0^{9,13}]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
0.23958757138140607

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.2203473501435718

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6046724256741336

> <JCHEM_PKA_STRONGEST_BASIC>
8.559351696034613

> <JCHEM_POLAR_SURFACE_AREA>
127.5

> <JCHEM_REFRACTIVITY>
168.2362

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0^{3,7}.0^{9,13}]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       7.853   7.121   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.901   5.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.472   4.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.996   4.261   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.520   3.270   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.995   3.490   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.424   4.920   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.376   6.130   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.900   5.140   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.328   6.570   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.281   7.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.804   6.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.232   8.220   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.947   3.930   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.519   2.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.423   4.150   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.091   1.840   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.139   0.630   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       8.616   1.621   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.689   2.724   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.071   2.044   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.851   0.520   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.384   0.133   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.431  -1.103   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.049  -1.820   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.887  -3.348   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.069  -4.328   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.460  -3.605   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.717  -4.494   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.116  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.675  -2.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.058  -5.592   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.625  -6.311   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.029  -6.060   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       7.778  -5.030   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.539  -5.945   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.170  -3.553   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.677  -3.928   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.858  -2.624   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.845  -1.442   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       7.274  -2.016   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       8.034  -0.646   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.892   0.387   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.334   0.258   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   24                                                       
CONECT   32   27   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   22   19                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
Zizyphine-a	MeSH

Chemical Formula

C₃₃H₄₉N₅O₆

Average Mass

611.7840 Da

Monoisotopic Mass

611.36828 Da

IUPAC Name

(2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0^{3,7}.0^{9,13}]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N=C(O)[C@H]([C@@H](C)CC)N(C)C)C(=O)N1CC[C@@H]2OC3=CC=C(\C=C/N=C(O)[C@@H]4CCCN4C(=O)[C@@H]12)C(OC)=C3

InChI Identifier

InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1

InChI Key

NXCUAFMNFVTKHA-YEEQOOFQSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ziziphus jujuba	LOTUS Database	35616633

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
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
Anisole
N-acylpyrrolidine
Alkyl aryl ether
N-acyl-amine
Fatty acyl
Benzenoid
Fatty amide
Pyrrolidine
Tertiary carboxylic acid amide
Tertiary amine
Secondary carboxylic acid amide
Lactam
Tertiary aliphatic amine
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cyclic peptide (CHEBI:10121 )

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	3.42	ALOGPS
logP	0.24	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	8.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.5 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.24 m³·mol⁻¹	ChemAxon
Polarizability	64.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

C00002010

Chemspider ID

4884461

KEGG Compound ID

C10015

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6324833

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yin J, Li F, Kong X, Wen C, Guo Q, Zhang L, Wang W, Duan Y, Li T, Tan Z, Yin Y: Dietary xylo-oligosaccharide improves intestinal functions in weaned piglets. Food Funct. 2019 May 22;10(5):2701-2709. doi: 10.1039/c8fo02485e. [PubMed:31025998 ]
LOTUS database [Link]

Showing NP-Card for (2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid (NP0172070)

MOL for NP0172070 ((2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid)

3D MOL for NP0172070 ((2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid)

3D SDF for NP0172070 ((2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid)

3D-SDF for NP0172070 ((2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid)

PDB for NP0172070 ((2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid)

3D PDB for NP0172070 ((2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid)

SMILES for NP0172070 ((2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid)

INCHI for NP0172070 ((2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid)

Structure for NP0172070 ((2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid)

3D Structure for NP0172070 ((2s,3s)-2-(dimethylamino)-n-[(2s,3s)-1-[(3s,7s,13s,16z)-14-hydroxy-22-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0³,⁷.0⁹,¹³]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidic acid)