NP-MRD: Showing NP-Card for Fasciculic acid C (NP0014682)

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Record Information

Version

1.0

Created at

2021-01-05 23:47:23 UTC

Updated at

2021-07-15 17:17:56 UTC

NP-MRD ID

NP0014682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fasciculic acid C

Provided By

NPAtlas

Description

Fasciculic acid C is also known as fasciculate C. Fasciculic acid C is found in Hypholoma fasciculare. It was first documented in 1989 (PMID: 2632070). Based on a literature review very few articles have been published on Fasciculic acid C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107083D          

113116  0  0  0  0            999 V2000
    8.7770   -2.4118    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -1.6321    0.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5770   -2.4835    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005   -1.3243   -0.8700 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3604   -0.5246   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.2215    0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986   -0.0655   -2.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    0.7025   -2.1419 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2437   -0.0521   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0597   -1.2094   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4804    0.5405   -1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285   -0.3729    1.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2740    0.3313    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.1940   -0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312    0.0546    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    0.7044   -0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2177   -0.3483   -0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9478   -0.4876   -2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.0508   -1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0368    0.1757    0.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2373   -1.0289    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    0.3020   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    1.3083    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    2.3690    1.1712 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7130    1.8587    1.7778 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5586    1.4445    0.6205 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0208    1.4373    0.9379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2866    0.9408    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    2.9091    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.2747   -0.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8234    1.6070   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552    2.1635    0.7630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8192    1.5455    0.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5906    0.1079    0.0951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4991   -0.7538    0.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4494   -2.2165    0.5946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4052   -2.8309    1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497   -0.3093    0.6012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3374   -0.3757   -0.8183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7353    0.0761   -1.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8805   -0.0798   -2.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8480   -0.7344   -0.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1727   -0.3199   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0735   -0.4822    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7012   -2.0761   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -0.0985    0.3424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7985   -0.3322    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -1.1099   -0.5135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2718   -1.4781   -1.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -0.7250   -1.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0442   -1.9525    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953   -3.4218    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6577   -2.4942    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443   -2.9359   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119   -2.2454   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.7339   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260   -0.2787   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3858    0.9944   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    1.6355   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3495    0.0087   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061   -0.6324    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    0.3078    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    1.4128   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -1.3731   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    0.2688   -2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9030   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -0.8982   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -1.1436    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1232    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -1.9282    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    2.7483    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    3.2331    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    0.9609    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    2.6351    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    2.2322   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.0928    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.6899    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    1.7314    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    3.1573   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    3.1204    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244    3.5921    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    2.0173   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    2.4667   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.7938   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    3.1920    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    2.1635    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078    2.1075   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596    1.6441    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.0521   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -0.5808    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886   -2.6992    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970   -2.5255   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -2.3683    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122   -0.9942    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0523    0.6880    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009   -1.3445   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715    0.3586   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9125    1.1439   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4059    0.6424   -3.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8722   -1.1350   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5147    0.6347   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9278   -0.2226   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781    0.3647    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8694   -1.3737    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1822   -0.2538    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4576   -2.5111   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -0.0190    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    0.1948    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.4184    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -2.0535    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -2.4401   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -1.6125   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -0.3874   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  1  0  0  0
 34 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 27 16  1  0  0  0  0
 46 30  1  0  0  0  0
 26 20  1  0  0  0  0
 50 22  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  7 57  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 16 63  1  6  0  0  0
 17 64  1  1  0  0  0
 18 65  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  6  0  0  0
 28 76  1  0  0  0  0
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 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
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 29 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 87  1  0  0  0  0
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 34 89  1  6  0  0  0
 35 90  1  1  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 37 93  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 40 98  1  6  0  0  0
 41 99  1  0  0  0  0
 43100  1  0  0  0  0
 43101  1  0  0  0  0
 43102  1  0  0  0  0
 44103  1  0  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 45106  1  0  0  0  0
 47107  1  0  0  0  0
 47108  1  0  0  0  0
 47109  1  0  0  0  0
 48110  1  1  0  0  0
 49111  1  0  0  0  0
 50112  1  0  0  0  0
 50113  1  0  0  0  0
M  END

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
    8.7770   -2.4118    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -1.6321    0.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5770   -2.4835    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005   -1.3243   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604   -0.5246   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.2215    0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986   -0.0655   -2.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    0.7025   -2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2437   -0.0521   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0597   -1.2094   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4804    0.5405   -1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285   -0.3729    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740    0.3313    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.1940   -0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312    0.0546    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    0.7044   -0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2177   -0.3483   -0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9478   -0.4876   -2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.0508   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.1757    0.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2373   -1.0289    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    0.3020   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    1.3083    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    2.3690    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    1.8587    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.4445    0.6205 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0208    1.4373    0.9379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2866    0.9408    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107083D          

113116  0  0  0  0            999 V2000
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  -11.1822   -0.2538    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4576   -2.5111   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4848    0.1948    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3098   -2.0535    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -2.4401   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -1.6125   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -0.3874   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
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 50113  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)/t21-,22+,25+,26-,27+,28-,32-,35-,36+,37-,38-/m0/s1

> <INCHI_KEY>
IOMBMOCSWVAYQU-VIOBODDWSA-N

> <FORMULA>
C38H63NO11

> <MOLECULAR_WEIGHT>
709.918

> <EXACT_MASS>
709.440111853

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.49723089574425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S)-4-[(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl carboxy]-3-hydroxy-3-methylbutanamido]acetic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
0.7127407936666659

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.607568755941294

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4642716693485336

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2950514367978597

> <JCHEM_POLAR_SURFACE_AREA>
214.07999999999998

> <JCHEM_REFRACTIVITY>
185.07000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S)-4-[(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl carboxy]-3-hydroxy-3-methylbutanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
    8.7770   -2.4118    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -1.6321    0.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5770   -2.4835    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005   -1.3243   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604   -0.5246   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.2215    0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986   -0.0655   -2.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    0.7025   -2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2437   -0.0521   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0597   -1.2094   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4804    0.5405   -1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285   -0.3729    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740    0.3313    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.1940   -0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312    0.0546    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    0.7044   -0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2177   -0.3483   -0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9478   -0.4876   -2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.0508   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.1757    0.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2373   -1.0289    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    0.3020   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    1.3083    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    2.3690    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    1.8587    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.4445    0.6205 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0208    1.4373    0.9379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2866    0.9408    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    2.9091    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.2747   -0.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8234    1.6070   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552    2.1635    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    1.5455    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.1079    0.0951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4991   -0.7538    0.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4494   -2.2165    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4052   -2.8309    1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497   -0.3093    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374   -0.3757   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7353    0.0761   -1.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8805   -0.0798   -2.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8480   -0.7344   -0.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1727   -0.3199   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0735   -0.4822    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7012   -2.0761   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -0.0985    0.3424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7985   -0.3322    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -1.1099   -0.5135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2718   -1.4781   -1.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -0.7250   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0442   -1.9525    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953   -3.4218    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6577   -2.4942    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443   -2.9359   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119   -2.2454   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.7339   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260   -0.2787   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3858    0.9944   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    1.6355   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3495    0.0087   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061   -0.6324    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    0.3078    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    1.4128   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -1.3731   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    0.2688   -2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9030   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -0.8982   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -1.1436    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1232    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -1.9282    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    2.7483    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    3.2331    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    0.9609    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    2.6351    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    2.2322   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.0928    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.6899    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    1.7314    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    3.1573   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    3.1204    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244    3.5921    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    2.0173   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    2.4667   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.7938   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    3.1920    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    2.1635    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078    2.1075   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596    1.6441    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.0521   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -0.5808    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886   -2.6992    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970   -2.5255   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -2.3683    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122   -0.9942    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0523    0.6880    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009   -1.3445   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715    0.3586   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9125    1.1439   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4059    0.6424   -3.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8722   -1.1350   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5147    0.6347   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9278   -0.2226   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781    0.3647    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8694   -1.3737    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1822   -0.2538    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4576   -2.5111   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -0.0190    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    0.1948    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.4184    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -2.0535    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -2.4401   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -1.6125   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -0.3874   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 23 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
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 35 36  1  0
 36 37  1  0
 35 38  1  0
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 39 40  1  0
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 42 45  1  1
 34 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 48 50  1  0
 27 16  1  0
 46 30  1  0
 26 20  1  0
 50 22  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 16 63  1  6
 17 64  1  1
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 21 70  1  0
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 36 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
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 39 97  1  0
 40 98  1  6
 41 99  1  0
 43100  1  0
 43101  1  0
 43102  1  0
 44103  1  0
 44104  1  0
 44105  1  0
 45106  1  0
 47107  1  0
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 47109  1  0
 48110  1  1
 49111  1  0
 50112  1  0
 50113  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.777  -2.412   1.263  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.713  -1.632   0.539  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.577  -2.483   0.447  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.101  -1.324  -0.870  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.360  -0.525  -0.879  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.994  -0.222   0.164  0.00  0.00           O+0
HETATM    7  N   UNK     0       9.899  -0.066  -2.124  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.110   0.703  -2.142  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.244  -0.052  -1.560  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.060  -1.209  -1.135  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.480   0.541  -1.500  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.329  -0.373   1.258  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.274   0.331   0.478  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.540   1.194  -0.396  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.931   0.055   0.693  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.875   0.704  -0.032  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.218  -0.348  -0.849  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.948  -0.488  -2.054  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.799  -0.051  -1.254  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.037   0.176   0.059  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.237  -1.029   0.920  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.433   0.302  -0.194  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.158   1.308   0.313  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.604   2.369   1.171  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.713   1.859   1.778  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.559   1.444   0.621  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.021   1.437   0.938  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.287   0.941   2.347  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.467   2.909   0.911  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.592   1.275  -0.062  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.823   1.607  -1.504  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.455   2.163   0.763  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.819   1.546   0.515  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.591   0.108   0.095  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.499  -0.754   0.843  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.449  -2.216   0.595  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.405  -2.831   1.419  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.950  -0.309   0.601  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.337  -0.376  -0.818  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.735   0.076  -1.171  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.880  -0.080  -2.591  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.848  -0.734  -0.597  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.173  -0.320  -1.323  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.073  -0.482   0.858  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.701  -2.076  -0.851  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.119  -0.099   0.342  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.799  -0.332   1.783  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.467  -1.110  -0.514  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.272  -1.478  -1.579  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.113  -0.725  -1.039  0.00  0.00           C+0
HETATM   51  H   UNK     0       9.044  -1.952   2.238  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.395  -3.422   1.492  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.658  -2.494   0.589  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.544  -2.936  -0.429  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.212  -2.245  -1.492  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.318  -0.734  -1.365  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.426  -0.279  -3.026  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.386   0.994  -3.168  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.930   1.636  -1.557  0.00  0.00           H+0
HETATM   60  H   UNK     0      14.350   0.009  -1.485  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.906  -0.632   2.276  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.171   0.308   1.441  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.397   1.413  -0.734  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.291  -1.373  -0.378  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.765   0.269  -2.664  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.801   0.903  -1.815  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.413  -0.898  -1.819  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.229  -1.144   1.348  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.445  -1.123   1.697  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.078  -1.928   0.254  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.268   2.748   1.943  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.326   3.233   0.521  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.392   0.961   2.385  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.155   2.635   2.422  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.416   2.232  -0.178  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.007   0.093   2.374  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.343   0.690   2.891  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.771   1.731   2.992  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.991   3.157  -0.025  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.178   3.120   1.743  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.624   3.592   1.023  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.860   2.017  -1.930  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.547   2.467  -1.636  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.227   0.794  -2.120  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.401   3.192   0.331  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.208   2.163   1.843  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.408   2.107  -0.237  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.360   1.644   1.479  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.752   0.052  -1.012  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.341  -0.581   1.943  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.489  -2.699   0.843  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.697  -2.526  -0.439  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.452  -2.368   2.309  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.612  -0.994   1.219  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.052   0.688   1.050  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.101  -1.345  -1.312  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.672   0.359  -1.379  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.912   1.144  -0.953  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.406   0.642  -3.052  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.872  -1.135  -1.121  0.00  0.00           H+0
HETATM  101  H   UNK     0     -11.515   0.635  -0.923  0.00  0.00           H+0
HETATM  102  H   UNK     0     -10.928  -0.223  -2.384  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.478   0.365   1.268  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.869  -1.374   1.471  0.00  0.00           H+0
HETATM  105  H   UNK     0     -11.182  -0.254   1.048  0.00  0.00           H+0
HETATM  106  H   UNK     0     -10.458  -2.511  -1.295  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.774  -0.019   2.069  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.485   0.195   2.477  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.862  -1.418   2.064  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.310  -2.054   0.090  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.471  -2.440  -1.622  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.445  -1.613  -1.069  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.149  -0.387  -2.117  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3    4   12                                             
CONECT    3    2   54                                                       
CONECT    4    2    5   55   56                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   57                                                  
CONECT    8    7    9   58   59                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   60                                                       
CONECT   12    2   13   61   62                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   27   63                                             
CONECT   17   16   18   19   64                                             
CONECT   18   17   65                                                       
CONECT   19   17   20   66   67                                             
CONECT   20   19   21   22   26                                             
CONECT   21   20   68   69   70                                             
CONECT   22   20   23   50                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   71   72                                             
CONECT   25   24   26   73   74                                             
CONECT   26   25   27   20   75                                             
CONECT   27   26   28   29   16                                             
CONECT   28   27   76   77   78                                             
CONECT   29   27   79   80   81                                             
CONECT   30   23   31   32   46                                             
CONECT   31   30   82   83   84                                             
CONECT   32   30   33   85   86                                             
CONECT   33   32   34   87   88                                             
CONECT   34   33   35   46   89                                             
CONECT   35   34   36   38   90                                             
CONECT   36   35   37   91   92                                             
CONECT   37   36   93                                                       
CONECT   38   35   39   94   95                                             
CONECT   39   38   40   96   97                                             
CONECT   40   39   41   42   98                                             
CONECT   41   40   99                                                       
CONECT   42   40   43   44   45                                             
CONECT   43   42  100  101  102                                             
CONECT   44   42  103  104  105                                             
CONECT   45   42  106                                                       
CONECT   46   34   47   48   30                                             
CONECT   47   46  107  108  109                                             
CONECT   48   46   49   50  110                                             
CONECT   49   48  111                                                       
CONECT   50   48   22  112  113                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   47                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  232    0
END

RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
    8.7770   -2.4118    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -1.6321    0.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5770   -2.4835    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005   -1.3243   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604   -0.5246   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1099    0.7025   -2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2437   -0.0521   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0597   -1.2094   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Fasciculate C	Generator
3-O-(N-Glycyl-3-hydroxy-3-methylglutaryl)fasciculol C	MeSH
2-[(5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetate	Generator

Chemical Formula

C₃₈H₆₃NO₁₁

Average Mass

709.9180 Da

Monoisotopic Mass

709.44011 Da

IUPAC Name

2-[(3S)-4-[(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl carboxy]-3-hydroxy-3-methylbutanamido]acetic acid

Traditional Name

[(3S)-4-[(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl carboxy]-3-hydroxy-3-methylbutanamido]acetic acid

CAS Registry Number

Not Available

SMILES

CC(O)(CC(=O)NCC(O)=O)CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H](CO)CC[C@@H](O)C(C)(C)O)C1(C)C

InChI Identifier

InChI=1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)/t21-,22+,25+,26-,27+,28-,32-,35?,36+,37-,38-/m0/s1

InChI Key

IOMBMOCSWVAYQU-VIOBODDWSA-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
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hypholoma fasciculare	NPAtlas	2632070
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Classification

Not classified

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	2.58	ALOGPS
logP	0.71	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.08 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	185.07 m³·mol⁻¹	ChemAxon
Polarizability	79.5 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

NPAtlas ID

NPA017593

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034511

Chemspider ID

78438378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101834716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takahashi A, Kusano G, Ohta T, Ohizumi Y, Nozoe S: Fasciculic acids A, B and C as calmodulin antagonists from the mushroom Naematoloma fasciculare. Chem Pharm Bull (Tokyo). 1989 Dec;37(12):3247-50. doi: 10.1248/cpb.37.3247. [PubMed:2632070 ]

Showing NP-Card for Fasciculic acid C (NP0014682)

MOL for NP0014682 (Fasciculic acid C)

3D MOL for NP0014682 (Fasciculic acid C)

3D SDF for NP0014682 (Fasciculic acid C)

3D-SDF for NP0014682 (Fasciculic acid C)

PDB for NP0014682 (Fasciculic acid C)

3D PDB for NP0014682 (Fasciculic acid C)

SMILES for NP0014682 (Fasciculic acid C)

INCHI for NP0014682 (Fasciculic acid C)

Structure for NP0014682 (Fasciculic acid C)

3D Structure for NP0014682 (Fasciculic acid C)