NP-MRD: Showing NP-Card for Scyphostatin (NP0001765)

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Record Information

Version

1.0

Created at

2020-10-21 16:22:16 UTC

Updated at

2021-07-15 16:45:12 UTC

NP-MRD ID

NP0001765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scyphostatin

Provided By

NPAtlas

Description

(2E,4E,6E,12E)-N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]Hept-4-en-2-yl]propan-2-yl]-8,10,12,14-tetramethylhexadeca-2,4,6,12-tetraenimidic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Scyphostatin is found in Trichopeziza, Trichopeziza mollissima and Trichopeziza mollissima SANK 13892. It was first documented in 1999 (PMID: 10470675). Based on a literature review very few articles have been published on (2E,4E,6E,12E)-N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]Hept-4-en-2-yl]propan-2-yl]-8,10,12,14-tetramethylhexadeca-2,4,6,12-tetraenimidic acid (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117053D          

 78 79  0  0  0  0            999 V2000
    7.9841    2.4292   -3.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754    1.8790   -3.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4720    0.8132   -2.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5327    0.2651   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994    1.2460   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    1.2844   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    0.8335    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    1.8369   -0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3393    0.8549    0.3504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1766   -0.3199   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    0.4957    1.7683 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3892   -0.4405    2.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3138   -1.8118    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    0.1816    2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.4334    2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.2016    2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.4726    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    0.1611    1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -0.5249    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    0.0751    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    1.2662    2.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354   -0.5717    1.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960    0.0810    1.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5390   -0.5798    2.2983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7541    0.0982    2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2338    0.5494    0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5555   -0.4033   -1.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1607    0.4237   -2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -0.8796   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965   -0.3134   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181   -2.0112   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4350   -2.8310   -2.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4985   -2.6604   -1.5378 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5221   -1.7418   -1.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5402   -1.4647   -0.7262 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4553    2.9079   -4.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893    3.2285   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    1.6392   -4.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    1.4082   -3.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692    2.6359   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491   -0.0329   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -0.5333   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2296    0.9887   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2703   -0.3356   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513    1.6250   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066    1.3921    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -0.2171    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.2696    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    2.2506   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.6622    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    1.4111    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -0.5224   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.1011   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.2444   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    0.0003    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    1.3942    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -0.5635    3.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -2.3187    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -2.4243    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -1.9778    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    1.1954    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -1.4440    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629    1.2109    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -1.4773    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.1872    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -1.5364    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -1.5649    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    1.0769    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289   -0.4920    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6368   -1.6738    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5083   -0.5630    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1777    1.0966    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116    1.3734   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0927    0.6230   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240   -2.1644   -3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012   -3.6947   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9292   -3.6322   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0100   -1.5791    0.2776 H   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  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 27  1  0  0  0  0
 35 33  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  6  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  1  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  1  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  1  0  0  0
 24 69  1  0  0  0  0
 24 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
 28 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  1  0  0  0
 35 78  1  1  0  0  0
M  END

     RDKit          3D

 78 79  0  0  0  0  0  0  0  0999 V2000
    7.9841    2.4292   -3.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754    1.8790   -3.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    0.8132   -2.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5327    0.2651   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994    1.2460   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    1.2844   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    0.8335    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    1.8369   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    0.8549    0.3504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1766   -0.3199   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    0.4957    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -0.4405    2.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3138   -1.8118    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    0.1816    2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.4334    2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.2016    2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.4726    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    0.1611    1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -0.5249    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    0.0751    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    1.2662    2.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354   -0.5717    1.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960    0.0810    1.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5390   -0.5798    2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7541    0.0982    2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2338    0.5494    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5555   -0.4033   -1.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1607    0.4237   -2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -0.8796   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965   -0.3134   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181   -2.0112   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4350   -2.8310   -2.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4985   -2.6604   -1.5378 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5221   -1.7418   -1.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5402   -1.4647   -0.7262 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4553    2.9079   -4.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893    3.2285   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    1.6392   -4.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    1.4082   -3.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692    2.6359   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491   -0.0329   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -0.5333   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2296    0.9887   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2703   -0.3356   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513    1.6250   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066    1.3921    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -0.2171    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.2696    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    2.2506   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.6622    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    1.4111    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -0.5224   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.1011   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.2444   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    0.0003    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    1.3942    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -0.5635    3.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -2.3187    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -2.4243    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -1.9778    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    1.1954    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -1.4440    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629    1.2109    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -1.4773    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.1872    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -1.5364    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -1.5649    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    1.0769    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289   -0.4920    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6368   -1.6738    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5083   -0.5630    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1777    1.0966    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116    1.3734   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0927    0.6230   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240   -2.1644   -3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012   -3.6947   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9292   -3.6322   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0100   -1.5791    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 27  1  0
 35 33  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  6
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  1
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  1
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  1
 35 78  1  1
M  END


  Mrv1652307012117053D          

 78 79  0  0  0  0            999 V2000
    7.9841    2.4292   -3.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754    1.8790   -3.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4720    0.8132   -2.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5327    0.2651   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994    1.2460   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    1.2844   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    0.8335    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    1.8369   -0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3393    0.8549    0.3504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1766   -0.3199   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    0.4957    1.7683 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3892   -0.4405    2.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3138   -1.8118    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    0.1816    2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.4334    2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.2016    2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.4726    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    0.1611    1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -0.5249    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    0.0751    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    1.2662    2.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354   -0.5717    1.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960    0.0810    1.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5390   -0.5798    2.2983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7541    0.0982    2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2338    0.5494    0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5555   -0.4033   -1.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1607    0.4237   -2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -0.8796   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965   -0.3134   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181   -2.0112   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4350   -2.8310   -2.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4985   -2.6604   -1.5378 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5221   -1.7418   -1.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5402   -1.4647   -0.7262 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4553    2.9079   -4.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893    3.2285   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    1.6392   -4.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    1.4082   -3.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692    2.6359   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491   -0.0329   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -0.5333   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2296    0.9887   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2703   -0.3356   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513    1.6250   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066    1.3921    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -0.2171    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.2696    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    2.2506   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.6622    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    1.4111    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -0.5224   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.1011   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.2444   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    0.0003    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    1.3942    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -0.5635    3.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -2.3187    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -2.4243    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -1.9778    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    1.1954    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -1.4440    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629    1.2109    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -1.4773    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.1872    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -1.5364    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -1.5649    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    1.0769    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289   -0.4920    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6368   -1.6738    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5083   -0.5630    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1777    1.0966    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116    1.3734   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0927    0.6230   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240   -2.1644   -3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012   -3.6947   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9292   -3.6322   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0100   -1.5791    0.2776 H   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  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 27  1  0  0  0  0
 35 33  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  6  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  1  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  1  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  1  0  0  0
 24 69  1  0  0  0  0
 24 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
 28 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  1  0  0  0
 35 78  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0001765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@@]1(O[H])C(=O)C([H])=C([H])[C@]2([H])O[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H43NO5/c1-6-20(2)15-22(4)17-23(5)16-21(3)11-9-7-8-10-12-27(33)30-24(19-31)18-29(34)26(32)14-13-25-28(29)35-25/h7-15,20-21,23-25,28,31,34H,6,16-19H2,1-5H3,(H,30,33)/b8-7+,11-9+,12-10+,22-15+/t20-,21-,23+,24+,25+,28+,29-/m1/s1

> <INCHI_KEY>
KSIWZCYBCSQXTA-BCSSHGTOSA-N

> <FORMULA>
C29H43NO5

> <MOLECULAR_WEIGHT>
485.665

> <EXACT_MASS>
485.314123489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.330645426158476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8S,10S,12E,14R)-N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]-8,10,12,14-tetramethylhexadeca-2,4,6,12-tetraenamide

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.806606747000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.941304805415673

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.980041420434606

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22081306994662075

> <JCHEM_POLAR_SURFACE_AREA>
99.16

> <JCHEM_REFRACTIVITY>
144.88879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8S,10S,12E,14R)-N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]-8,10,12,14-tetramethylhexadeca-2,4,6,12-tetraenamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 79  0  0  0  0  0  0  0  0999 V2000
    7.9841    2.4292   -3.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754    1.8790   -3.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    0.8132   -2.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5327    0.2651   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994    1.2460   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    1.2844   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    0.8335    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    1.8369   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    0.8549    0.3504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1766   -0.3199   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    0.4957    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -0.4405    2.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3138   -1.8118    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    0.1816    2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.4334    2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.2016    2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.4726    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    0.1611    1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -0.5249    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    0.0751    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    1.2662    2.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354   -0.5717    1.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960    0.0810    1.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5390   -0.5798    2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7541    0.0982    2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2338    0.5494    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5555   -0.4033   -1.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1607    0.4237   -2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -0.8796   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965   -0.3134   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181   -2.0112   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4350   -2.8310   -2.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4985   -2.6604   -1.5378 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5221   -1.7418   -1.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5402   -1.4647   -0.7262 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4553    2.9079   -4.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893    3.2285   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    1.6392   -4.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    1.4082   -3.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692    2.6359   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491   -0.0329   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -0.5333   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2296    0.9887   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2703   -0.3356   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513    1.6250   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066    1.3921    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -0.2171    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.2696    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    2.2506   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.6622    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    1.4111    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -0.5224   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.1011   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.2444   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    0.0003    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    1.3942    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -0.5635    3.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -2.3187    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -2.4243    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -1.9778    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    1.1954    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -1.4440    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629    1.2109    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -1.4773    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.1872    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -1.5364    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -1.5649    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    1.0769    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289   -0.4920    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6368   -1.6738    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5083   -0.5630    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1777    1.0966    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116    1.3734   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0927    0.6230   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240   -2.1644   -3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012   -3.6947   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9292   -3.6322   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0100   -1.5791    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 27  1  0
 35 33  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  6
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  1
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  1
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  1
 35 78  1  1
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       7.984   2.429  -3.966  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.075   1.879  -3.106  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.472   0.813  -2.126  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533   0.265  -1.272  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.199   1.246  -1.647  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.720   1.284  -0.420  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.554   0.834   0.713  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.330   1.837  -0.184  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.339   0.855   0.350  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.177  -0.320  -0.593  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.404   0.496   1.768  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.389  -0.441   2.327  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.314  -1.812   1.787  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.039   0.182   2.416  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.935  -0.433   2.064  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.381   0.202   2.160  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.450  -0.473   1.791  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.760   0.161   1.886  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.822  -0.525   1.512  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.133   0.075   1.594  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.214   1.266   2.036  0.00  0.00           O+0
HETATM   22  N   UNK     0      -6.335  -0.572   1.217  0.00  0.00           N+0
HETATM   23  C   UNK     0      -7.596   0.081   1.323  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.539  -0.580   2.298  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.754   0.098   2.369  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.234   0.549   0.080  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.556  -0.403  -1.003  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.161   0.424  -2.019  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.318  -0.880  -1.697  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.197  -0.313  -1.520  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.418  -2.011  -2.587  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.435  -2.831  -2.504  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.498  -2.660  -1.538  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.522  -1.742  -1.761  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.540  -1.465  -0.726  0.00  0.00           C+0
HETATM   36  H   UNK     0       8.455   2.908  -4.849  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.389   3.228  -3.430  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.296   1.639  -4.326  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.846   1.408  -3.746  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.569   2.636  -2.485  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.249  -0.033  -2.887  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.157  -0.533  -0.612  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.230   0.989  -0.802  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.270  -0.336  -1.944  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.451   1.625  -2.428  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.107   1.392   1.617  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.486  -0.217   0.975  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.583   1.270   0.725  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.936   2.251  -1.119  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.400   2.662   0.567  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.330   1.411   0.225  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.127  -0.522  -0.860  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.670  -0.101  -1.580  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.661  -1.244  -0.251  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.403   0.000   2.019  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.408   1.394   2.446  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.688  -0.564   3.430  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.323  -2.319   1.804  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.755  -2.424   2.583  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.739  -1.978   0.885  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.971   1.195   2.793  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.999  -1.444   1.694  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.463   1.211   2.532  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.314  -1.477   1.428  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.849   1.187   2.263  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.699  -1.536   1.146  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.220  -1.565   0.865  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.336   1.077   1.870  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.129  -0.492   3.360  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.637  -1.674   2.167  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.508  -0.563   2.397  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.178   1.097   0.377  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.612   1.373  -0.393  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.093   0.623  -1.710  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.624  -2.164  -3.332  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.501  -3.695  -3.194  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.929  -3.632  -1.143  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.010  -1.579   0.278  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   39   40                                             
CONECT    3    2    4    5   41                                             
CONECT    4    3   42   43   44                                             
CONECT    5    3    6   45                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   46   47   48                                             
CONECT    8    6    9   49   50                                             
CONECT    9    8   10   11   51                                             
CONECT   10    9   52   53   54                                             
CONECT   11    9   12   55   56                                             
CONECT   12   11   13   14   57                                             
CONECT   13   12   58   59   60                                             
CONECT   14   12   15   61                                                  
CONECT   15   14   16   62                                                  
CONECT   16   15   17   63                                                  
CONECT   17   16   18   64                                                  
CONECT   18   17   19   65                                                  
CONECT   19   18   20   66                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   67                                                  
CONECT   23   22   24   26   68                                             
CONECT   24   23   25   69   70                                             
CONECT   25   24   71                                                       
CONECT   26   23   27   72   73                                             
CONECT   27   26   28   29   35                                             
CONECT   28   27   74                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   75                                                  
CONECT   32   31   33   76                                                  
CONECT   33   32   34   35   77                                             
CONECT   34   33   35                                                       
CONECT   35   34   27   33   78                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   35                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END

RDKit          3D

78 79  0  0  0  0  0  0  0  0999 V2000
    7.9841    2.4292   -3.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754    1.8790   -3.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    0.8132   -2.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5327    0.2651   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994    1.2460   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    1.2844   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    0.8335    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    1.8369   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    0.8549    0.3504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1766   -0.3199   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    0.4957    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -0.4405    2.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3138   -1.8118    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    0.1816    2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.4334    2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.2016    2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.4726    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    0.1611    1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -0.5249    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    0.0751    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    1.2662    2.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354   -0.5717    1.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960    0.0810    1.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5390   -0.5798    2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7541    0.0982    2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2338    0.5494    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5555   -0.4033   -1.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1607    0.4237   -2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -0.8796   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965   -0.3134   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181   -2.0112   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4350   -2.8310   -2.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4985   -2.6604   -1.5378 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5221   -1.7418   -1.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5402   -1.4647   -0.7262 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4553    2.9079   -4.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893    3.2285   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    1.6392   -4.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    1.4082   -3.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692    2.6359   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491   -0.0329   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -0.5333   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2296    0.9887   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2703   -0.3356   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513    1.6250   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066    1.3921    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -0.2171    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.2696    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    2.2506   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.6622    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    1.4111    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -0.5224   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.1011   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.2444   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    0.0003    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    1.3942    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -0.5635    3.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -2.3187    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -2.4243    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -1.9778    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    1.1954    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -1.4440    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629    1.2109    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -1.4773    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.1872    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -1.5364    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -1.5649    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    1.0769    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289   -0.4920    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6368   -1.6738    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5083   -0.5630    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1777    1.0966    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116    1.3734   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0927    0.6230   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240   -2.1644   -3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012   -3.6947   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9292   -3.6322   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0100   -1.5791    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 27  1  0
 35 33  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  6
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  1
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 12 57  1  1
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 33 77  1  1
 35 78  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6E,12E)-N-[(2S)-1-Hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]-8,10,12,14-tetramethylhexadeca-2,4,6,12-tetraenimidate	Generator

Chemical Formula

C₂₉H₄₃NO₅

Average Mass

485.6650 Da

Monoisotopic Mass

485.31412 Da

IUPAC Name

(2E,4E,6E,8S,10S,12E,14R)-N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]-8,10,12,14-tetramethylhexadeca-2,4,6,12-tetraenamide

Traditional Name

(2E,4E,6E,8S,10S,12E,14R)-N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]-8,10,12,14-tetramethylhexadeca-2,4,6,12-tetraenamide

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C(/C)CC(C)CC(C)\C=C\C=C\C=C\C(=O)N[C@H](CO)C[C@]1(O)[C@H]2O[C@H]2C=CC1=O

InChI Identifier

InChI=1S/C29H43NO5/c1-6-20(2)15-22(4)17-23(5)16-21(3)11-9-7-8-10-12-27(33)30-24(19-31)18-29(34)26(32)14-13-25-28(29)35-25/h7-15,20-21,23-25,28,31,34H,6,16-19H2,1-5H3,(H,30,33)/b8-7+,11-9+,12-10+,22-15+/t20?,21?,23?,24-,25-,28-,29+/m0/s1

InChI Key

KSIWZCYBCSQXTA-BCSSHGTOSA-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
Trichopeziza	NPAtlas	10470675
Trichopeziza mollissima	LOTUS Database	35616633
Trichopeziza mollissima SANK 13892	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Acyloin
N-acyl-amine
Tertiary alcohol
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Primary alcohol
Organic nitrogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.74	ALOGPS
logP	4.81	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.16 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	144.89 m³·mol⁻¹	ChemAxon
Polarizability	57.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003701

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8942564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10767247

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nara F, Tanaka M, Hosoya T, Suzuki-Konagai K, Ogita T: Scyphostatin, a neutral sphingomyelinase inhibitor from a discomycete, Trichopeziza mollissima: taxonomy of the producing organism, fermentation, isolation, and physico-chemical properties. J Antibiot (Tokyo). 1999 Jun;52(6):525-30. doi: 10.7164/antibiotics.52.525. [PubMed:10470675 ]
Kim S, Park KY, Chung J, Kim YB, Lee JW, Huh SK: Comparative Analysis of Feasibility of the Retrograde Suction Decompression Technique for Microsurgical Treatment of Large and Giant Internal Carotid Artery Aneurysms. J Korean Neurosurg Soc. 2021 Aug 12. pii: jkns.2021.0066. doi: 10.3340/jkns.2021.0066. [PubMed:34380192 ]
Bahloul M, Kharrat S, Chtara K, Hafdhi M, Turki O, Baccouche N, Ammar R, Kallel N, Hsairi M, Chakroun-Walha O, Hamida CB, Chelly H, Mahfoudh KB, Karoui A, Karray H, Rekik N, Bouaziz M: Clinical characteristics and outcomes of critically ill COVID-19 patients in Sfax, Tunisia. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00129. doi: 10.4266/acc.2021.00129. [PubMed:34380191 ]
Yi J, Kim KH: Identification and infection control of carbapenem-resistant Enterobacterales in intensive care units. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00409. doi: 10.4266/acc.2021.00409. [PubMed:34380190 ]
Lee Y, Kim SH, Hwang HY, Sohn SH, Choi JW, Kim KH: Perfusion parameters during cardiopulmonary bypass as a predictor of acute kidney injury after aortic valve replacement. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00094. doi: 10.4266/acc.2021.00094. [PubMed:34380189 ]

Showing NP-Card for Scyphostatin (NP0001765)

MOL for NP0001765 (Scyphostatin)

3D MOL for NP0001765 (Scyphostatin)

3D SDF for NP0001765 (Scyphostatin)

3D-SDF for NP0001765 (Scyphostatin)

PDB for NP0001765 (Scyphostatin)

3D PDB for NP0001765 (Scyphostatin)

SMILES for NP0001765 (Scyphostatin)

INCHI for NP0001765 (Scyphostatin)

Structure for NP0001765 (Scyphostatin)

3D Structure for NP0001765 (Scyphostatin)