NP-MRD: Showing NP-Card for n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid (NP0228666)

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Record Information

Version

2.0

Created at

2022-09-06 08:24:18 UTC

Updated at

2022-09-06 08:24:18 UTC

NP-MRD ID

NP0228666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid

Description

(1R,3S,5R,7R,9R,13R,15S,18S)-3-Methoxy-18-methyl-13-[(1E)-4-methylpent-1-enyl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.15,9]Icos-7-yl (2Z)-5-(2-{(1Z)-3-[(methoxycarbonyl)amino]prop-1-enyl}-1,3-oxazol-4-yl)pent-2-enoate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid is found in Leucascandra caveolata. Based on a literature review very few articles have been published on (1R,3S,5R,7R,9R,13R,15S,18S)-3-Methoxy-18-methyl-13-[(1E)-4-methylpent-1-enyl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.15,9]Icos-7-yl (2Z)-5-(2-{(1Z)-3-[(methoxycarbonyl)amino]prop-1-enyl}-1,3-oxazol-4-yl)pent-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210242D          

 50 53  0  0  1  0            999 V2000
   16.5207    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7767    6.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0959    6.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1590    5.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3520    6.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6712    6.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7343    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0534    4.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3095    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5837    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9864    5.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1749    5.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8980    4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865    4.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8096    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3442    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1556    3.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0672    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557    1.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9788    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673    1.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8101    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -1.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364   -0.3166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1467   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.9832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7929    1.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    2.5794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9616    3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    2.3613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6803    3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    3.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5274    3.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    2.4097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7212    2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328    1.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    1.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430    6.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    5.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 45 47  1  6  0  0  0
 21 47  1  6  0  0  0
 39 48  1  1  0  0  0
 34 48  1  6  0  0  0
 11 49  2  0  0  0  0
 49 50  1  0  0  0  0
  9 50  1  0  0  0  0
M  END

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
   13.0012    1.5944    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3767    2.2517    0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287    1.7252   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6637    2.5766   -1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7812    0.6413   -1.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383   -0.5343   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2957   -1.2065   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0439   -1.4020   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3799   -0.9992   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -1.2222    0.2560 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430   -0.7026    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656   -0.6813    2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190    0.6104    1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831    0.5305    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450    0.5358   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    0.6271    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    0.7140    1.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    0.6212   -0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.7080    0.3259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0276    1.9433   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.7041   -0.7449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5548    1.8874    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    1.2499    1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    1.7906    2.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695    0.2269    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    0.0415    2.3136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6006    0.9262    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684    2.2442    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499    3.1976    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424    2.6253    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5264    1.9013    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5976    3.7520    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -1.4383    2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -1.7990    0.7952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5913   -2.7686    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458   -2.8595   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649   -2.5026   -1.5766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4497   -3.1253   -2.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822   -3.0621   -1.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6503   -3.0211   -2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -1.6900   -2.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8704   -0.7345   -2.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401    0.0067   -3.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -1.6692   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.5586   -1.1638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0362   -0.5673    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    0.5984   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -2.4584    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8790   -0.3696    0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    0.6326    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221    2.2340    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8765    1.5133    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2147    2.1838   -2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9227   -0.4807    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1234   -1.2775   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6623   -1.5652   -2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -1.9182   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7722   -0.5890    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4759    0.4589   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.4688   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5120   -0.6265   -4.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -1.5450    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6035   -0.8559    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.3788   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49106  1  0
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  6 55  1  0
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  4 54  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
M  END


  Mrv1652309062210242D          

 50 53  0  0  1  0            999 V2000
   16.5207    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7767    6.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0959    6.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1590    5.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3520    6.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6712    6.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7343    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0534    4.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3095    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5837    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9864    5.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1749    5.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8980    4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865    4.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8096    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3442    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1556    3.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0672    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557    1.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9788    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673    1.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8101    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -1.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364   -0.3166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1467   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.9832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7929    1.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    2.5794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9616    3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    2.3613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6803    3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    3.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5274    3.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    2.4097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7212    2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328    1.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    1.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430    6.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    5.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 45 47  1  6  0  0  0
 21 47  1  6  0  0  0
 39 48  1  1  0  0  0
 34 48  1  6  0  0  0
 11 49  2  0  0  0  0
 49 50  1  0  0  0  0
  9 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@@H]2C[C@H](C[C@H](CC(=O)O[C@H](C[C@@H]3CC[C@H](C)[C@@H](C1)O3)\C=C\CC(C)C)O2)OC(=O)\C=C/CCC1=COC(\C=C/CN=C(O)OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C38H56N2O10/c1-25(2)10-8-12-28-18-29-16-15-26(3)34(48-29)22-30(44-4)19-31-20-32(21-33(47-31)23-37(42)49-28)50-36(41)14-7-6-11-27-24-46-35(40-27)13-9-17-39-38(43)45-5/h7-9,12-14,24-26,28-34H,6,10-11,15-23H2,1-5H3,(H,39,43)/b12-8+,13-9-,14-7-/t26-,28-,29-,30-,31+,32+,33+,34+/m0/s1

> <INCHI_KEY>
ZZQYLRUTULGFDB-NLVTXAACSA-N

> <FORMULA>
C38H56N2O10

> <MOLECULAR_WEIGHT>
700.87

> <EXACT_MASS>
700.393496011

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.36106566215133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2Z)-3-{4-[(3Z)-5-{[(1R,3S,5R,7R,9R,13R,15S,18S)-3-methoxy-18-methyl-13-[(1E)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1^{5,9}]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid

> <JCHEM_LOGP>
4.717748657545966

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7355653038390555

> <JCHEM_PKA_STRONGEST_BASIC>
2.48066770072418

> <JCHEM_POLAR_SURFACE_AREA>
148.14000000000004

> <JCHEM_REFRACTIVITY>
189.33309999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2Z)-3-{4-[(3Z)-5-{[(1R,3S,5R,7R,9R,13R,15S,18S)-3-methoxy-18-methyl-13-[(1E)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1^{5,9}]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      30.839  11.778   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      29.450  12.444   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      28.179  11.574   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      28.297  10.039   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      26.790  12.240   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      25.520  11.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.637   9.835   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.366   8.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.978   9.630   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      21.623   8.898   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      20.508   9.961   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.993   9.683   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.476   8.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.962   7.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.445   6.504   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.442   5.331   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.957   5.609   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      16.925   3.880   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.411   3.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.894   2.152   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.379   1.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.712   0.187   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.468  -0.720   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.076  -2.135   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.953  -0.998   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.468  -0.591   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.741  -1.948   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.201  -1.997   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.474  -3.355   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.935  -3.403   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.207  -4.761   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.123  -2.095   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.306   0.420   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.699   1.835   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.213   2.242   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.823   3.732   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.918   4.815   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.528   6.305   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.404   4.408   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.737   5.639   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.251   5.916   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.318   7.455   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.683   8.167   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.737   5.509   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.898   4.498   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.413   4.776   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.381   3.047   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.794   2.918   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      21.174  11.349   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      22.700  11.145   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   50                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   49                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   47                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26   34                                                       
CONECT   34   33   35   48                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   19                                                       
CONECT   47   45   21                                                       
CONECT   48   39   34                                                       
CONECT   49   11   50                                                       
CONECT   50   49    9                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1R,3S,5R,7R,9R,13R,15S,18S)-3-Methoxy-18-methyl-13-[(1E)-4-methylpent-1-enyl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.15,9]icos-7-yl (2Z)-5-(2-{(1Z)-3-[(methoxycarbonyl)amino]prop-1-enyl}-1,3-oxazol-4-yl)pent-2-enoic acid	Generator

Chemical Formula

C₃₈H₅₆N₂O₁₀

Average Mass

700.8700 Da

Monoisotopic Mass

700.39350 Da

IUPAC Name

N-[(2Z)-3-{4-[(3Z)-5-{[(1R,3S,5R,7R,9R,13R,15S,18S)-3-methoxy-18-methyl-13-[(1E)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1^{5,9}]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@@H]2C[C@H](C[C@H](CC(=O)O[C@H](C[C@@H]3CC[C@H](C)[C@@H](C1)O3)\C=C\CC(C)C)O2)OC(=O)\C=C/CCC1=COC(\C=C/CN=C(O)OC)=N1

InChI Identifier

InChI=1S/C38H56N2O10/c1-25(2)10-8-12-28-18-29-16-15-26(3)34(48-29)22-30(44-4)19-31-20-32(21-33(47-31)23-37(42)49-28)50-36(41)14-7-6-11-27-24-46-35(40-27)13-9-17-39-38(43)45-5/h7-9,12-14,24-26,28-34H,6,10-11,15-23H2,1-5H3,(H,39,43)/b12-8+,13-9-,14-7-/t26-,28-,29-,30-,31+,32+,33+,34+/m0/s1

InChI Key

ZZQYLRUTULGFDB-NLVTXAACSA-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
Leucascandra caveolata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
2,4-disubstituted 1,3-oxazole
Fatty acid ester
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Methylcarbamate
Azole
Oxazole
Carbamic acid ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Carboxylic acid ester
Lactone
Dialkyl ether
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
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	4.72	ChemAxon
pKa (Strongest Acidic)	0.74	ChemAxon
pKa (Strongest Basic)	2.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	148.14 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	189.33 m³·mol⁻¹	ChemAxon
Polarizability	76.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8434664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10259181

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid (NP0228666)

MOL for NP0228666 (n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

3D MOL for NP0228666 (n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

3D SDF for NP0228666 (n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

3D-SDF for NP0228666 (n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

PDB for NP0228666 (n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

3D PDB for NP0228666 (n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

SMILES for NP0228666 (n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

INCHI for NP0228666 (n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

Structure for NP0228666 (n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)

3D Structure for NP0228666 (n-[(2z)-3-{4-[(3z)-5-{[(1r,3s,5r,7r,9r,13r,15s,18s)-3-methoxy-18-methyl-13-[(1e)-4-methylpent-1-en-1-yl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.1⁵,⁹]icosan-7-yl]oxy}-5-oxopent-3-en-1-yl]-1,3-oxazol-2-yl}prop-2-en-1-yl]methoxycarboximidic acid)