NP-MRD: Showing NP-Card for FR182876 (NP0005500)

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Record Information

Version

2.0

Created at

2020-12-09 02:43:41 UTC

Updated at

2021-07-15 16:52:11 UTC

NP-MRD ID

NP0005500

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FR182876

Provided By

NPAtlas

Description

N-[1-({8,10-dihydroxy-1,5,9,18-tetramethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0²,¹³.0⁴,¹².0⁷,¹¹.0¹⁴,¹⁹]Docos-5-en-19-yl}oxy)-3-(1-methyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[(1-hydroxyethylidene)amino]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. FR182876 is found in Streptomyces. FR182876 was first documented in 2004 (PMID: 15376555). Based on a literature review very few articles have been published on N-[1-({8,10-dihydroxy-1,5,9,18-tetramethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0²,¹³.0⁴,¹².0⁷,¹¹.0¹⁴,¹⁹]Docos-5-en-19-yl}oxy)-3-(1-methyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[(1-hydroxyethylidene)amino]propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

 99105  0  0  0  0            999 V2000
    6.8066    5.0456    4.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    4.3949    3.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    3.7366    3.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    4.5399    1.9821 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    3.9352    1.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8764    2.4380    1.2623 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8774    1.7752    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    2.5512   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    0.3805    0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -0.1514   -0.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3824   -0.9930   -1.6387 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5798   -1.5866   -2.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -1.3649   -3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -2.2152   -4.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -2.9583   -4.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -2.5970   -3.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -3.2352   -3.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -1.0014    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.3243    1.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -1.4184   -0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -2.2217    0.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8407   -1.7247    1.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -2.1803    2.0015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1147   -1.5986    3.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -3.6584    2.2276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2707   -4.4930    0.9999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0633   -4.6773    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4386   -4.5437   -1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -3.2799   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -3.2054   -2.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -2.0650   -0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7896   -1.3225   -0.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4394    0.1550   -0.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0693    0.7165    1.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8200   -0.4414    1.7293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1926   -1.6982    1.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9937    1.8404    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091    2.5693    2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    2.2109   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    1.5187   -1.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8588    2.6143   -2.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2858    3.8646   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    2.7189   -2.7858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9060    4.1455   -2.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    2.1083   -1.5480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4797    1.6475   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    0.9081   -1.3561 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0067   -3.6188    0.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7692   -3.8991    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6657    4.7677    5.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8041    4.6827    3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    6.1443    4.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5844    5.1128    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    4.1431    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    4.3345    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    2.0382    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    2.1897    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -0.2772    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    0.6740   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710   -1.8033   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -0.2846   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.6178   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -3.7460   -5.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485   -2.9157   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -4.3461   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -3.0044   -4.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.5644    3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -2.1902    3.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607   -1.8533    3.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -4.0766    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -3.7467    2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -4.1304    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -5.5166    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -5.6537    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -1.3461   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -1.4691   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    0.1719    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    1.0902    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -0.3810    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -0.3781    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -2.4734    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    3.4042    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    2.9752    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    1.9129    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281    3.0507   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280    0.8250   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199    2.3791   -3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    4.1204   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    2.1365   -3.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    4.0966   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    4.6910   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    4.6107   -3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    2.8042   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    1.7321   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    0.2488   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -3.8110   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -4.9508    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -3.1694    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -3.9724    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 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  2  0  0  0  0
 29 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
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 16 12  1  0  0  0  0
 31 21  1  0  0  0  0
 36 32  1  0  0  0  0
 47 40  1  0  0  0  0
 48 21  1  0  0  0  0
 36 23  1  0  0  0  0
 47 33  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  6  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 13 62  1  0  0  0  0
 15 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 24 67  1  0  0  0  0
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 47 95  1  6  0  0  0
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 49 98  1  0  0  0  0
 49 99  1  0  0  0  0
M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
    6.8066    5.0456    4.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    4.3949    3.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    3.7366    3.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    4.5399    1.9821 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    3.9352    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.4380    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774    1.7752    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    2.5512   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    0.3805    0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -0.1514   -0.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3824   -0.9930   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -1.5866   -2.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -1.3649   -3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -2.2152   -4.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -2.9583   -4.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -2.5970   -3.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -3.2352   -3.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -1.0014    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.3243    1.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -1.4184   -0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -2.2217    0.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8407   -1.7247    1.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -2.1803    2.0015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1147   -1.5986    3.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -3.6584    2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -4.4930    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -4.6773    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4386   -4.5437   -1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -3.2799   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -3.2054   -2.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -2.0650   -0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7896   -1.3225   -0.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4394    0.1550   -0.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0693    0.7165    1.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8200   -0.4414    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -1.6982    1.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9937    1.8404    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091    2.5693    2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    2.2109   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118033D          

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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
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 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 16 12  1  0  0  0  0
 31 21  1  0  0  0  0
 36 32  1  0  0  0  0
 47 40  1  0  0  0  0
 48 21  1  0  0  0  0
 36 23  1  0  0  0  0
 47 33  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  6  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 13 62  1  0  0  0  0
 15 63  1  0  0  0  0
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 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  6  0  0  0
 31 75  1  6  0  0  0
 32 76  1  6  0  0  0
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 34 78  1  1  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
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 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  0  0  0  0
 40 86  1  6  0  0  0
 41 87  1  6  0  0  0
 42 88  1  0  0  0  0
 43 89  1  6  0  0  0
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 44 91  1  0  0  0  0
 44 92  1  0  0  0  0
 45 93  1  1  0  0  0
 46 94  1  0  0  0  0
 47 95  1  6  0  0  0
 48 96  1  6  0  0  0
 49 97  1  0  0  0  0
 49 98  1  0  0  0  0
 49 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005500

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2([H])C([H])=C(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]4([H])[C@@]([H])([C@@]3([H])[C@]2([H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H])[C@]1([H])C(=O)O[C@]2([H])C([H])([H])C([H])([H])[C@]4(O[C@@]1(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1C([H])([H])[H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H50N4O9/c1-16-11-22-28(32(44)17(2)31(22)43)27-21(16)13-23-29(27)30-34(46)47-25-7-9-35(23,5)49-36(30,18(25)3)48-33(45)24(12-20-14-37-15-40(20)6)39-26(42)8-10-38-19(4)41/h11,14-15,17-18,21-25,27-32,43-44H,7-10,12-13H2,1-6H3,(H,38,41)(H,39,42)/t17-,18+,21-,22-,23+,24+,25-,27-,28-,29+,30-,31+,32+,35-,36+/m1/s1

> <INCHI_KEY>
XSSUYWMXGLYHHM-UHFFFAOYSA-N

> <FORMULA>
C36H50N4O9

> <MOLECULAR_WEIGHT>
682.815

> <EXACT_MASS>
682.357779206

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.04615787412078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,7R,8R,9S,10R,11S,12R,13R,14S,17R,18S,19R)-8,10-dihydroxy-1,5,9,18-tetramethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0^{2,13}.0^{4,12}.0^{7,11}.0^{14,19}]docos-5-en-19-yl (2S)-2-(3-acetamidopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
-0.004844242666670495

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.213245675055287

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.049940094778826

> <JCHEM_PKA_STRONGEST_BASIC>
6.593190207494738

> <JCHEM_POLAR_SURFACE_AREA>
178.31

> <JCHEM_REFRACTIVITY>
175.3512

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,7R,8R,9S,10R,11S,12R,13R,14S,17R,18S,19R)-8,10-dihydroxy-1,5,9,18-tetramethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0^{2,13}.0^{4,12}.0^{7,11}.0^{14,19}]docos-5-en-19-yl (2S)-2-(3-acetamidopropanamido)-3-(3-methylimidazol-4-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
    6.8066    5.0456    4.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    4.3949    3.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    3.7366    3.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    4.5399    1.9821 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    3.9352    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.4380    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774    1.7752    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    2.5512   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    0.3805    0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -0.1514   -0.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3824   -0.9930   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -1.5866   -2.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -1.3649   -3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -2.2152   -4.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -2.9583   -4.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -2.5970   -3.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -3.2352   -3.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -1.0014    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.3243    1.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -1.4184   -0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -2.2217    0.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8407   -1.7247    1.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -2.1803    2.0015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1147   -1.5986    3.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -3.6584    2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -4.4930    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -4.6773    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4386   -4.5437   -1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -3.2799   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -3.2054   -2.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -2.0650   -0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7896   -1.3225   -0.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4394    0.1550   -0.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0693    0.7165    1.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8200   -0.4414    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -1.6982    1.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9937    1.8404    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091    2.5693    2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    2.2109   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    1.5187   -1.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8588    2.6143   -2.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2858    3.8646   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    2.7189   -2.7858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9060    4.1455   -2.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    2.1083   -1.5480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4797    1.6475   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    0.9081   -1.3561 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0067   -3.6188    0.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7692   -3.8991    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6657    4.7677    5.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8041    4.6827    3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    6.1443    4.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5844    5.1128    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    4.1431    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    4.3345    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    2.0382    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    2.1897    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -0.2772    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    0.6740   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710   -1.8033   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -0.2846   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.6178   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -3.7460   -5.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485   -2.9157   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -4.3461   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -3.0044   -4.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.5644    3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0607   -1.8533    3.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2392   -1.3461   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3174    0.1719    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    1.0902    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -0.3810    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8280    0.8250   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1919    4.6107   -3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5365    0.2488   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5132   -4.9508    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
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 41 43  1  0
 43 44  1  0
 43 45  1  0
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 45 47  1  0
 27 48  1  0
 48 49  1  0
 16 12  1  0
 31 21  1  0
 36 32  1  0
 47 40  1  0
 48 21  1  0
 36 23  1  0
 47 33  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  9 58  1  0
 10 59  1  6
 11 60  1  0
 11 61  1  0
 13 62  1  0
 15 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  6
 31 75  1  6
 32 76  1  6
 33 77  1  1
 34 78  1  1
 35 79  1  0
 35 80  1  0
 36 81  1  6
 38 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 40 86  1  6
 41 87  1  6
 42 88  1  0
 43 89  1  6
 44 90  1  0
 44 91  1  0
 44 92  1  0
 45 93  1  1
 46 94  1  0
 47 95  1  6
 48 96  1  6
 49 97  1  0
 49 98  1  0
 49 99  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.807   5.046   4.215  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.767   4.395   3.375  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.885   3.737   3.970  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.811   4.540   1.982  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.838   3.935   1.113  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.876   2.438   1.262  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.877   1.775   0.377  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.153   2.551  -0.337  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.703   0.381   0.295  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.668  -0.151  -0.624  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.382  -0.993  -1.639  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.580  -1.587  -2.700  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.307  -1.365  -3.140  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.989  -2.215  -4.158  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.077  -2.958  -4.338  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.041  -2.597  -3.475  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.344  -3.235  -3.437  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.746  -1.001   0.220  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.075  -1.324   1.386  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.576  -1.418  -0.251  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.454  -2.222   0.253  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.841  -1.725   1.480  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.010  -2.180   2.002  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.115  -1.599   3.422  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.146  -3.658   2.228  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.271  -4.493   1.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.063  -4.677   0.173  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.439  -4.544  -1.186  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.913  -3.280  -1.506  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.665  -3.205  -2.529  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.605  -2.065  -0.754  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.790  -1.323  -0.197  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.439   0.155  -0.103  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.069   0.717   1.113  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.820  -0.441   1.729  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.193  -1.698   1.188  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.994   1.840   0.938  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.409   2.569   2.192  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.446   2.211  -0.220  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.055   1.519  -1.453  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.859   2.614  -2.511  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.286   3.865  -2.033  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.394   2.719  -2.786  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.906   4.146  -2.869  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.764   2.108  -1.548  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.480   1.648  -1.775  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.671   0.908  -1.356  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.007  -3.619   0.385  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.769  -3.899   1.658  0.00  0.00           C+0
HETATM   50  H   UNK     0       6.666   4.768   5.271  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.804   4.683   3.887  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.707   6.144   4.025  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.584   5.113   1.534  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.068   4.143   0.043  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.817   4.335   1.319  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.899   2.038   1.117  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.600   2.190   2.305  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.246  -0.277   0.832  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.163   0.674  -1.082  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.971  -1.803  -1.138  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.108  -0.285  -2.149  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.629  -0.618  -2.775  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.134  -3.746  -5.098  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.949  -2.916  -2.564  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.206  -4.346  -3.440  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.879  -3.004  -4.401  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.794  -0.564   3.490  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.337  -2.190   3.996  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.061  -1.853   3.913  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.492  -4.077   2.990  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.181  -3.747   2.721  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.161  -4.130   0.407  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.599  -5.517   1.352  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.562  -5.654   0.332  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.239  -1.346  -1.562  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.612  -1.469  -0.944  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.317   0.172   0.070  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.290   1.090   1.851  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.876  -0.381   1.329  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.906  -0.378   2.808  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.000  -2.473   1.232  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.723   3.404   2.375  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.434   2.975   2.085  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.379   1.913   3.078  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.128   3.051  -0.283  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.828   0.825  -1.771  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.420   2.379  -3.427  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.148   4.120  -2.398  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.081   2.136  -3.678  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.780   4.097  -2.808  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.242   4.691  -1.964  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.192   4.611  -3.812  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.819   2.804  -0.686  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.188   1.732  -2.724  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.537   0.249  -2.230  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.744  -3.811  -0.453  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.513  -4.951   2.035  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.592  -3.169   2.459  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.861  -3.972   1.500  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   53                                                  
CONECT    5    4    6   54   55                                             
CONECT    6    5    7   56   57                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   58                                                  
CONECT   10    9   11   18   59                                             
CONECT   11   10   12   60   61                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14   62                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   63                                                  
CONECT   16   15   17   12                                                  
CONECT   17   16   64   65   66                                             
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   31   48                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25   36                                             
CONECT   24   23   67   68   69                                             
CONECT   25   23   26   70   71                                             
CONECT   26   25   27   72   73                                             
CONECT   27   26   28   48   74                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   21   75                                             
CONECT   32   31   33   36   76                                             
CONECT   33   32   34   47   77                                             
CONECT   34   33   35   37   78                                             
CONECT   35   34   36   79   80                                             
CONECT   36   35   32   23   81                                             
CONECT   37   34   38   39                                                  
CONECT   38   37   82   83   84                                             
CONECT   39   37   40   85                                                  
CONECT   40   39   41   47   86                                             
CONECT   41   40   42   43   87                                             
CONECT   42   41   88                                                       
CONECT   43   41   44   45   89                                             
CONECT   44   43   90   91   92                                             
CONECT   45   43   46   47   93                                             
CONECT   46   45   94                                                       
CONECT   47   45   40   33   95                                             
CONECT   48   27   49   21   96                                             
CONECT   49   48   97   98   99                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   44                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   49                                                            
CONECT   99   49                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  210    0
END

RDKit          3D

99105  0  0  0  0  0  0  0  0999 V2000
    6.8066    5.0456    4.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    4.3949    3.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    3.7366    3.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    4.5399    1.9821 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    3.9352    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.4380    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774    1.7752    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    2.5512   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    0.3805    0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -0.1514   -0.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3824   -0.9930   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -1.5866   -2.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -1.3649   -3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -2.2152   -4.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -2.9583   -4.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -2.5970   -3.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -3.2352   -3.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -1.0014    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.3243    1.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -1.4184   -0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -2.2217    0.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8407   -1.7247    1.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -2.1803    2.0015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1147   -1.5986    3.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -3.6584    2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -4.4930    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -4.6773    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4386   -4.5437   -1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -3.2799   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -3.2054   -2.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -2.0650   -0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7896   -1.3225   -0.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4394    0.1550   -0.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0693    0.7165    1.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8200   -0.4414    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -1.6982    1.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9937    1.8404    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091    2.5693    2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    2.2109   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    1.5187   -1.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8588    2.6143   -2.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2858    3.8646   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    2.7189   -2.7858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9060    4.1455   -2.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    2.1083   -1.5480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4797    1.6475   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    0.9081   -1.3561 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0067   -3.6188    0.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7692   -3.8991    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6657    4.7677    5.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8041    4.6827    3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    6.1443    4.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5844    5.1128    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    4.1431    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    4.3345    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    2.0382    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    2.1897    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -0.2772    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    0.6740   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710   -1.8033   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -0.2846   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.6178   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -3.7460   -5.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485   -2.9157   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -4.3461   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -3.0044   -4.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.5644    3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -2.1902    3.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607   -1.8533    3.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -4.0766    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -3.7467    2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -4.1304    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -5.5166    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -5.6537    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -1.3461   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -1.4691   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    0.1719    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    1.0902    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -0.3810    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -0.3781    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -2.4734    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    3.4042    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    2.9752    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    1.9129    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281    3.0507   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280    0.8250   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199    2.3791   -3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    4.1204   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    2.1365   -3.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    4.0966   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    4.6910   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    4.6107   -3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    2.8042   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    1.7321   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    0.2488   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -3.8110   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -4.9508    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -3.1694    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -3.9724    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
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 13 14  1  0
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 10 18  1  0
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 21 20  1  6
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 37 38  1  0
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  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
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  6 56  1  0
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 49 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[1-({8,10-dihydroxy-1,5,9,18-tetramethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0,.0,.0,.0,]docos-5-en-19-yl}oxy)-3-(1-methyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[(1-hydroxyethylidene)amino]propanimidate	Generator

Chemical Formula

C₃₆H₅₀N₄O₉

Average Mass

682.8150 Da

Monoisotopic Mass

682.35778 Da

IUPAC Name

(1R,2S,4S,7R,8R,9S,10R,11S,12R,13R,14S,17R,18S,19R)-8,10-dihydroxy-1,5,9,18-tetramethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0^{2,13}.0^{4,12}.0^{7,11}.0^{14,19}]docos-5-en-19-yl (2S)-2-(3-acetamidopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C(O)C2C=C(C)C3CC4C(C3C2C1O)C1C(=O)OC2CCC4(C)OC1(OC(=O)C(CC1=CN=CN1C)NC(=O)CCNC(C)=O)C2C

InChI Identifier

InChI=1S/C36H50N4O9/c1-16-11-22-28(32(44)17(2)31(22)43)27-21(16)13-23-29(27)30-34(46)47-25-7-9-35(23,5)49-36(30,18(25)3)48-33(45)24(12-20-14-37-15-40(20)6)39-26(42)8-10-38-19(4)41/h11,14-15,17-18,21-25,27-32,43-44H,7-10,12-13H2,1-6H3,(H,38,41)(H,39,42)

InChI Key

XSSUYWMXGLYHHM-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	15376555

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
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Ketal
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxepane
Dicarboxylic acid or derivatives
Fatty acyl
N-substituted imidazole
Oxane
Azole
Acetamide
Imidazole
Heteroaromatic compound
Cyclic alcohol
Secondary alcohol
Secondary carboxylic acid amide
Lactone
Carboxamide group
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Oxacycle
Acetal
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
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	1.3	ALOGPS
logP	-0.0048	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	6.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.31 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	175.35 m³·mol⁻¹	ChemAxon
Polarizability	72.05 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA013357

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85155949

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yoshimura S, Sato B, Takase S, Terano H: FR182876, a new microtubule modulator with high water-solubility, from a Streptomyces. J Antibiot (Tokyo). 2004 Jul;57(7):429-35. doi: 10.7164/antibiotics.57.429. [PubMed:15376555 ]

Showing NP-Card for FR182876 (NP0005500)

MOL for NP0005500 (FR182876)

3D MOL for NP0005500 (FR182876)

3D SDF for NP0005500 (FR182876)

3D-SDF for NP0005500 (FR182876)

PDB for NP0005500 (FR182876)

3D PDB for NP0005500 (FR182876)

SMILES for NP0005500 (FR182876)

INCHI for NP0005500 (FR182876)

Structure for NP0005500 (FR182876)

3D Structure for NP0005500 (FR182876)