NP-MRD: Showing NP-Card for 3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid (NP0161318)

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Record Information

Version

1.0

Created at

2022-09-02 19:27:15 UTC

Updated at

2022-09-02 19:27:16 UTC

NP-MRD ID

NP0161318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid

Description

3-[(1-Hydroxyethylidene)amino]-N-[3-(1-methyl-1H-imidazol-5-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]Henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 3-[(1-hydroxyethylidene)amino]-N-[3-(1-methyl-1H-imidazol-5-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]Henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221272D          

 49 54  0  0  0  0            999 V2000
    3.7085    3.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    0.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307   -0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -0.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    2.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -1.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -3.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -4.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -2.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -2.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -3.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251   -3.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -3.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353   -4.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -5.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 33  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
   -4.9097    0.9607    3.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301    0.9989    2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    2.1243    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821    2.1892    0.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7518   -0.1701    1.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4224   -0.9534    0.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5744   -1.9425    0.7759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1913   -3.2449    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906   -3.5000    2.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -4.2401    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -4.1132   -1.0840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6086   -4.0063   -2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -2.6873   -2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -2.4086   -1.0215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5895   -2.0637   -1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -3.5680   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -3.0397   -1.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9044   -3.6773   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6491   -0.1278   -1.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2729   -1.7559   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4121   -0.8711   -3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 13  1  0
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 11  9  1  0
  9 10  1  0
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 31 33  1  0
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 34 35  1  0
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 36 37  1  0
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 27 80  1  6
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 26 79  1  0
M  END


  Mrv1652309022221272D          

 49 54  0  0  0  0            999 V2000
    3.7085    3.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9099    0.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9666    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7227    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -0.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    2.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -1.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -3.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -4.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -2.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -2.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -3.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251   -3.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -3.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353   -4.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -5.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 33  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(O)C2C=C(C)C3CC4C(C3C2C1O)C1C(OC(=O)C(CC2=CN=CN2C)N=C(O)CCN=C(C)O)C(C)C(CCC4(C)O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N4O9/c1-16-11-22-28(32(44)18(3)31(22)43)27-21(16)13-23-29(27)30-33(17(2)25(48-35(30)46)7-9-36(23,5)47)49-34(45)24(12-20-14-37-15-40(20)6)39-26(42)8-10-38-19(4)41/h11,14-15,17-18,21-25,27-33,43-44,47H,7-10,12-13H2,1-6H3,(H,38,41)(H,39,42)

> <INCHI_KEY>
SUFFAWZCSVRZFY-UHFFFAOYSA-N

> <FORMULA>
C36H52N4O9

> <MOLECULAR_WEIGHT>
684.831

> <EXACT_MASS>
684.37342927

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.82468500728058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1-hydroxyethylidene)amino]-N-[3-(1-methyl-1H-imidazol-5-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0^{2,13}.0^{3,11}.0^{4,8}]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
-0.6401498695875699

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.902922244667871

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.86456568804482

> <JCHEM_PKA_STRONGEST_BASIC>
6.780828711908478

> <JCHEM_POLAR_SURFACE_AREA>
196.29

> <JCHEM_REFRACTIVITY>
178.64419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1-hydroxyethylidene)amino]-N-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0^{2,13}.0^{3,11}.0^{4,8}]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic 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       6.922   5.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.825   4.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.201   3.488   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.289   1.951   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.490   0.987   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.032   1.353   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.945  -0.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.951  -1.699   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.407  -0.380   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.776  -1.929   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.001   1.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.626   1.798   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.538   3.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.048   3.727   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.216   2.432   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.191   1.239   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.171  -0.301   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.941  -0.831   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.162  -2.592   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.658  -1.040   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.323  -0.929   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.186   0.525   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.359   1.965   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.703   2.718   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.440   3.776   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.004   4.327   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.647  -1.716   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.191  -2.656   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.166  -1.468   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.216  -2.943   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.493  -3.937   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.653  -2.405   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.729  -4.833   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.090  -6.301   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.560  -6.475   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.801  -7.815   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.292  -7.507   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.118  -5.977   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       3.520  -5.339   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       3.828  -3.830   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       8.259  -4.660   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       9.175  -5.898   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.560  -7.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.705  -5.724   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.620  -6.963   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      13.150  -6.789   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      14.066  -8.028   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.596  -7.854   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.451  -9.440   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12    2   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   12   17                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   15   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   17   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35   40                                                  
CONECT   40   39                                                            
CONECT   41   33   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
3-[(1-Hydroxyethylidene)amino]-N-[3-(1-methyl-1H-imidazol-5-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0,.0,.0,]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidate	Generator

Chemical Formula

C₃₆H₅₂N₄O₉

Average Mass

684.8310 Da

Monoisotopic Mass

684.37343 Da

IUPAC Name

3-[(1-hydroxyethylidene)amino]-N-[3-(1-methyl-1H-imidazol-5-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0^{2,13}.0^{3,11}.0^{4,8}]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid

Traditional Name

3-[(1-hydroxyethylidene)amino]-N-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0^{2,13}.0^{3,11}.0^{4,8}]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid

CAS Registry Number

Not Available

SMILES

CC1C(O)C2C=C(C)C3CC4C(C3C2C1O)C1C(OC(=O)C(CC2=CN=CN2C)N=C(O)CCN=C(C)O)C(C)C(CCC4(C)O)OC1=O

InChI Identifier

InChI=1S/C36H52N4O9/c1-16-11-22-28(32(44)18(3)31(22)43)27-21(16)13-23-29(27)30-33(17(2)25(48-35(30)46)7-9-36(23,5)47)49-34(45)24(12-20-14-37-15-40(20)6)39-26(42)8-10-38-19(4)41/h11,14-15,17-18,21-25,27-33,43-44,47H,7-10,12-13H2,1-6H3,(H,38,41)(H,39,42)

InChI Key

SUFFAWZCSVRZFY-UHFFFAOYSA-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Prostaglandin skeleton
Eicosanoid
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Delta_valerolactone
Fatty acid ester
Delta valerolactone
Fatty acyl
Oxane
N-substituted imidazole
Dicarboxylic acid or derivatives
Heteroaromatic compound
Acetamide
Tertiary alcohol
Imidazole
Cyclic alcohol
Azole
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.38	ALOGPS
logP	-0.64	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	6.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	196.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	178.64 m³·mol⁻¹	ChemAxon
Polarizability	71.82 Å³	ChemAxon
Number of Rings	6	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163061298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid (NP0161318)

MOL for NP0161318 (3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid)

3D MOL for NP0161318 (3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid)

3D SDF for NP0161318 (3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid)

3D-SDF for NP0161318 (3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid)

PDB for NP0161318 (3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid)

3D PDB for NP0161318 (3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid)

SMILES for NP0161318 (3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid)

INCHI for NP0161318 (3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid)

Structure for NP0161318 (3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid)

3D Structure for NP0161318 (3-[(1-hydroxyethylidene)amino]-n-[3-(3-methylimidazol-4-yl)-1-oxo-1-({5,7,14-trihydroxy-6,10,14,21-tetramethyl-19-oxo-18-oxapentacyclo[15.2.2.0²,¹³.0³,¹¹.0⁴,⁸]henicos-9-en-20-yl}oxy)propan-2-yl]propanimidic acid)