NP-MRD: Showing NP-Card for Grincamycins F (NP0044074)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-11-12 23:48:44 UTC

Updated at

2021-11-26 17:45:08 UTC

NP-MRD ID

NP0044074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Grincamycins F

Description

It was first documented in 2012 (PMID: 22304344).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652311132100482D          

 77 87  0  0  1  0            999 V2000
   -4.0676    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1941   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    0.5684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4550    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5738    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    1.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0692    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4041    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5130    0.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8072   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9160   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3956   -1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6898   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5810   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2868   -0.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4722   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    3.3748    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 34 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  6  0  0  0
 41 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 54 61  1  0  0  0  0
 52 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 49 64  1  0  0  0  0
 35 65  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 26 68  1  0  0  0  0
 68 69  2  0  0  0  0
 67 70  2  0  0  0  0
 28 70  1  0  0  0  0
 33 70  1  0  0  0  0
 29 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  2  0  0  0  0
 71 77  1  0  0  0  0
M  END

     RDKit          3D

143153  0  0  0  0  0  0  0  0999 V2000
   -5.5642   -4.4424    2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -4.0616    0.7215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6805   -3.4621    0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -2.1065    1.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1654   -1.7892    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -1.2391    1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   -0.9143    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -0.3345    2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -0.0112    3.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -0.9501    4.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -0.6978    5.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    0.5175    6.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086    0.8250    7.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    1.4727    5.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    1.1951    3.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   -0.0631    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    0.4663    2.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -0.3189    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -0.8747   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -1.1257   -1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -1.7034   -2.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -2.0128   -2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -2.5850   -3.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -1.7423   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.1655    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -2.0626   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -2.5797   -1.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -1.9398   -3.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.6012   -4.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -0.9827   -3.1357 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7584    0.2529   -3.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -1.8157   -3.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -1.1801   -2.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0272   -1.7701   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    0.2028   -2.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    0.8299   -1.5319 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4415    1.6513   -2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509    2.6346   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    2.0991   -0.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2363    2.9464    0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3396    2.1960    0.7531 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6330    2.6811    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6792    1.6519    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5208    1.1450    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4738    0.6774    2.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185    1.1791    2.5545 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3391    1.1328    4.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5212    2.3146    2.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594    2.1550    0.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9174    1.2940    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    1.6950   -0.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   -1.4579   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -1.5833   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -2.3327    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -0.7826   -1.7582 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0338    0.5664   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -1.3663    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9298   -1.9553    0.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9485   -1.2247   -0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0764   -0.9701    0.5366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1956   -1.5264   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6028   -0.4693   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3158    0.6371   -0.6032 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6793    0.5224   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2713    1.6725   -1.1985 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.3304    2.2608   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7001    2.3256   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4794    2.9716   -2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2854    3.7849   -2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2567    2.5506   -3.0763 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2020    3.6384   -3.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7581    1.3739   -2.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7647    0.5434    0.8153 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1337    1.7579    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3937    0.3825    0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8353   -3.3605   -0.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2814   -3.3890   -1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -3.7395    2.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -5.4423    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6758   -4.5318    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -5.0566    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144   -1.8019    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -0.9959    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.9143    4.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.4275    6.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    1.2543    8.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559    2.4212    5.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    1.9676    3.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -2.8094   -4.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -2.3945   -4.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -1.8283   -5.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    0.9411   -3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -1.6400   -4.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -2.8744   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8463   -2.8432   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5912   -1.8475   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922   -1.3333   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675    0.0911   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    2.1846   -3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0531    1.0229   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    2.7336   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    3.5922   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7392    1.0873   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2366    1.1204    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9574    3.6539    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5215    2.6937   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    0.7864   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7108    2.0487    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5846    0.3157    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    2.1285    4.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2926    0.5746    4.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5332    0.5190    4.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    3.2051    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658    0.3148    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    1.7245    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.1989    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136   -0.6764   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303   -2.4596   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    1.0389   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424   -1.3252   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771   -0.2920    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1501   -2.1598    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2055   -1.4197    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7509   -2.3695   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0449   -1.9134    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1436   -0.8324   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6431   -0.0336   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9428    1.6083   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4417    2.4294   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0940    3.2906    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5094    1.6734    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3206    2.9958   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1217    1.2999   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5135    2.3248   -4.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4502    4.4198   -3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1910    4.1751   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1946    3.2722   -3.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2306   -0.3290    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1285    2.6936    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1366    1.5479    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4403    1.8416    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856   -3.9114   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589   -4.2424   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
 74 73  1  0
 73 75  1  0
 75 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 70 72  1  0
 60 59  1  0
 59 58  1  0
 58 57  1  0
 57  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 76  1  0
 76 77  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  1
 33 35  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 39 49  1  0
 49 50  1  0
 49 51  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 26  1  0
 26 27  2  0
 24 25  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 63 73  1  0
 72 65  1  0
 76 58  1  0
 26  5  1  0
 15  9  1  0
 25  7  1  0
 25 19  1  0
 55 20  1  0
 51 36  1  0
 55 30  1  0
 48 41  1  0
 74139  1  0
 74140  1  0
 74141  1  0
 73138  1  1
 60123  1  1
 61124  1  0
 61125  1  0
 62126  1  0
 62127  1  0
 63128  1  6
 65129  1  6
 66130  1  0
 66131  1  0
 67132  1  0
 67133  1  0
 70134  1  6
 71135  1  0
 71136  1  0
 71137  1  0
 58122  1  1
 57120  1  0
 57121  1  0
  4 82  1  1
  2 81  1  6
  1 78  1  0
  1 79  1  0
  1 80  1  0
 76142  1  6
 77143  1  0
  6 83  1  0
 28 90  1  0
 29 91  1  0
 31 92  1  0
 32 93  1  0
 32 94  1  0
 34 95  1  0
 34 96  1  0
 34 97  1  0
 52117  1  0
 52118  1  0
 56119  1  0
 36 98  1  1
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  6
 41104  1  1
 42105  1  0
 42106  1  0
 43107  1  0
 43108  1  0
 46109  1  6
 47110  1  0
 47111  1  0
 47112  1  0
 49113  1  1
 50114  1  0
 50115  1  0
 50116  1  0
 23 89  1  0
 10 84  1  0
 11 85  1  0
 13 86  1  0
 14 87  1  0
 15 88  1  0
M  END


  Mrv1652311132100482D          

 77 87  0  0  1  0            999 V2000
   -4.0676    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1941   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    0.5684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4550    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5738    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    1.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0692    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4041    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5130    0.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8072   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9160   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3956   -1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6898   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5810   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2868   -0.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4722   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    3.3748    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 34 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  6  0  0  0
 41 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 54 61  1  0  0  0  0
 52 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 49 64  1  0  0  0  0
 35 65  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 26 68  1  0  0  0  0
 68 69  2  0  0  0  0
 67 70  2  0  0  0  0
 28 70  1  0  0  0  0
 33 70  1  0  0  0  0
 29 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  2  0  0  0  0
 71 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1OC1CCC(=O)C(C)O1)OC1CC(OC(C)C1O)C1=CC2=C(C(=O)OC3=C4C(C=C[C@]5(O)C[C@](C)(CC(=O)[C@]45O)OC4CCC(OC5CCC(=O)C(C)O5)C(C)O4)=C(O)C(C1=O)=C23)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C57H66O20/c1-25-35(59)11-15-42(69-25)73-37-13-17-44(71-27(37)3)75-40-22-39(68-29(5)50(40)62)33-21-34-46(30-7-9-31(58)10-8-30)54(65)76-53-47(34)48(52(33)64)51(63)32-19-20-56(66)24-55(6,23-41(61)57(56,67)49(32)53)77-45-18-14-38(28(4)72-45)74-43-16-12-36(60)26(2)70-43/h7-10,19-21,25-29,37-40,42-45,50,58,62-63,66-67H,11-18,22-24H2,1-6H3/t25?,26?,27?,28?,29?,37?,38?,39?,40?,42?,43?,44?,45?,50?,55-,56-,57-/m0/s1

> <INCHI_KEY>
IYLDGTNOLQRGOZ-ZNVFNITESA-N

> <FORMULA>
C57H66O20

> <MOLECULAR_WEIGHT>
1071.135

> <EXACT_MASS>
1070.414744525

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
113.69132999725372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,8R)-3,8,12-trihydroxy-15-[5-hydroxy-6-methyl-4-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-18-(4-hydroxyphenyl)-6-methyl-6-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-20-oxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1,9,11,13(21),15,17-hexaene-4,14,19-trione

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
4.9988673279999984

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.229498315010694

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.614605898714823

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5788015303813125

> <JCHEM_POLAR_SURFACE_AREA>
278.79999999999995

> <JCHEM_REFRACTIVITY>
270.7162000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,8R)-3,8,12-trihydroxy-15-[5-hydroxy-6-methyl-4-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-18-(4-hydroxyphenyl)-6-methyl-6-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-20-oxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1,9,11,13(21),15,17-hexaene-4,14,19-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  C   UNK     0      -7.593   3.971   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.585   2.807   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.072   3.098   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.064   1.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.568   0.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.081   0.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.089   1.352   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.601   1.061   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.105  -0.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.097  -1.558   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.601  -3.013   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.113  -3.304   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.617  -4.760   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -11.121  -2.140   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.634  -2.431   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.617  -0.685   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.552   2.225   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.544   1.061   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.032   1.352   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.977   0.188   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.472  -1.267   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.040  -1.558   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.544  -3.013   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.048  -0.394   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.560  -0.685   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.489   0.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.993   1.934   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.505   2.225   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.009   3.680   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.521   3.971   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.026   5.427   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.530   2.807   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.026   1.352   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.034   0.188   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.530  -1.267   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.538  -2.431   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.050  -2.140   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.554  -0.685   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.562  -1.849   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.066  -0.394   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.570   1.061   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.916   0.312   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.562   2.225   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.050   1.934   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.042   3.098   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.546   0.479   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.538   1.643   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.542   2.256   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.062   2.012   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.034   3.207   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.554   2.964   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.104   1.525   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.624   1.281   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      20.173  -0.158   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.694  -0.401   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.243  -1.840   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.272  -3.035   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      21.821  -4.474   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      19.751  -2.791   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.780  -3.986   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      19.202  -1.353   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      17.132   0.330   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.681  -1.109   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      15.612   0.574   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.017  -1.558   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       5.513  -3.013   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       5.009  -0.394   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.497  -0.685   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.993  -2.140   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       5.513   1.061   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.001   4.844   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.489   4.553   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.481   5.718   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       1.985   7.173   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       0.977   8.337   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       3.497   7.464   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.505   6.300   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9                                                       
CONECT   17    4   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25                                                  
CONECT   25   24                                                            
CONECT   26   20   27   68                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   70                                                  
CONECT   29   28   30   71                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   70                                                  
CONECT   34   33   35   46                                                  
CONECT   35   34   36   65                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   46                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43   48                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   34   38   47                                             
CONECT   47   46                                                            
CONECT   48   41   49                                                       
CONECT   49   48   50   64                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   62                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   54                                                       
CONECT   62   52   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   49                                                       
CONECT   65   35   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   70                                                  
CONECT   68   67   26   69                                                  
CONECT   69   68                                                            
CONECT   70   67   28   33                                                  
CONECT   71   29   72   77                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   71                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  174    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₆₆O₂₀

Average Mass

1071.1350 Da

Monoisotopic Mass

1070.41474 Da

IUPAC Name

(3S,6R,8R)-3,8,12-trihydroxy-15-[5-hydroxy-6-methyl-4-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-18-(4-hydroxyphenyl)-6-methyl-6-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-20-oxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1,9,11,13(21),15,17-hexaene-4,14,19-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1OC1CCC(=O)C(C)O1)OC1CC(OC(C)C1O)C1=CC2=C(C(=O)OC3=C4C(C=C[C@]5(O)C[C@](C)(CC(=O)[C@]45O)OC4CCC(OC5CCC(=O)C(C)O5)C(C)O4)=C(O)C(C1=O)=C23)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C57H66O20/c1-25-35(59)11-15-42(69-25)73-37-13-17-44(71-27(37)3)75-40-22-39(68-29(5)50(40)62)33-21-34-46(30-7-9-31(58)10-8-30)54(65)76-53-47(34)48(52(33)64)51(63)32-19-20-56(66)24-55(6,23-41(61)57(56,67)49(32)53)77-45-18-14-38(28(4)72-45)74-43-16-12-36(60)26(2)70-43/h7-10,19-21,25-29,37-40,42-45,50,58,62-63,66-67H,11-18,22-24H2,1-6H3/t25?,26?,27?,28?,29?,37?,38?,39?,40?,42?,43?,44?,45?,50?,55-,56-,57-/m0/s1

InChI Key

IYLDGTNOLQRGOZ-ZNVFNITESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Streptomyces lusitanus

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	3.35	ALOGPS
logP	5	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	278.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	270.72 m³·mol⁻¹	ChemAxon
Polarizability	113.69 Å³	ChemAxon
Number of Rings	11	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

Not Available

References

General References

Huang H, Yang T, Ren X, Liu J, Song Y, Sun A, Ma J, Wang B, Zhang Y, Huang C, Zhang C, Ju J: Cytotoxic angucycline class glycosides from the deep sea actinomycete Streptomyces lusitanus SCSIO LR32. J Nat Prod. 2012 Feb 24;75(2):202-8. doi: 10.1021/np2008335. Epub 2012 Feb 3. [PubMed:22304344 ]

Showing NP-Card for Grincamycins F (NP0044074)

MOL for NP0044074 (Grincamycins F)

3D MOL for NP0044074 (Grincamycins F)

3D SDF for NP0044074 (Grincamycins F)

3D-SDF for NP0044074 (Grincamycins F)

PDB for NP0044074 (Grincamycins F)

3D PDB for NP0044074 (Grincamycins F)

SMILES for NP0044074 (Grincamycins F)

INCHI for NP0044074 (Grincamycins F)

Structure for NP0044074 (Grincamycins F)

3D Structure for NP0044074 (Grincamycins F)