NP-MRD: Showing NP-Card for ilekudinoside M (NP0028406)

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Record Information

Version

2.0

Created at

2021-06-19 20:18:12 UTC

Updated at

2021-06-29 23:55:11 UTC

NP-MRD ID

NP0028406

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ilekudinoside M

Provided By

JEOL Database JEOL Logo

Description

ilekudinoside M is found in Ilex kudingcha. ilekudinoside M was first documented in 2005 (Tang, L., et al.). Based on a literature review very few articles have been published on (1R,4S,5R,8R,10S,13S,14R,15S,19S,20S)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-17-en-22-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122183D          

118125  0  0  0  0            999 V2000
   -0.0876    1.8537   -6.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    3.0974   -6.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8215    3.6302   -4.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    4.7755   -4.6338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0284    4.4697   -4.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    3.9731   -3.7943 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3008    2.5747   -3.2937 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.7623   -2.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    1.7394   -1.9591 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0941    0.3856   -1.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0638   -0.6988   -1.3152 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0554   -0.3349   -0.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8447   -0.3261    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    1.0694   -0.5411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6776    1.4355    0.4557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8303    0.4344    0.3637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4358   -1.0453    0.6472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1678   -1.1629    2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -1.3954   -0.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7532   -2.8884   -0.0970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1920   -3.2382    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -3.8186   -0.4274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2233   -3.5238    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -4.4920    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -5.9559    1.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3566   -6.0138    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -6.5851   -0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153   -6.6803    1.8560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5368   -8.1262    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0235   -6.6671    0.9063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3810   -5.2202    0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4418   -4.2436    1.3367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9698   -2.8254    1.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8716   -1.7860    1.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6675   -2.0395    0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1842   -1.8011   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074   -4.6249    2.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730   -3.8622    3.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006   -5.9451    3.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    2.2254   -0.8545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3073    3.4462   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.7582    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    1.7213   -2.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    2.3886   -2.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1065    3.4559   -3.0317 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4014    4.5919   -2.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    3.8882   -4.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7021    5.1662   -4.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    5.9065   -5.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1601    6.3444   -5.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    5.4275   -7.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4626    6.4266   -7.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    4.1340   -7.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3531    3.6412   -8.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    1.3693   -7.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    1.1295   -5.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    2.1041   -5.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    2.7742   -6.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    5.1194   -3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.7267   -3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    2.0707   -4.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    1.6264   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.0338   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.4948   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -0.9172   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -1.6142   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    0.3270    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -1.3188    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.0146    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    0.9194   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    2.4187    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097    1.5001    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    0.5288   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    0.7598    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -0.5580    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -2.1876    2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -0.8148    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -1.3123   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -3.1078   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -3.4275    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -3.7292   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -4.8481   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -5.5062    3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -7.0484    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -5.5718    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -7.3149    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -8.7315    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476   -8.5968    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -8.1747    3.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239   -7.2268   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8903   -7.1396    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4266   -5.0407    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196   -5.0611   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7844   -2.5810    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4112   -2.7493    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -1.7967    2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035   -0.7946    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -1.7405   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -0.8779   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410   -2.6137   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    3.9237   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812    4.2229   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    3.1531   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    2.9636    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    3.7015    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    2.0761    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    2.8032   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313    1.6384   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    3.0825   -3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    5.3190   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437    3.1802   -5.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    5.4478   -5.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    6.7823   -5.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    5.5909   -4.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    5.2697   -7.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    6.8868   -7.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    4.3509   -6.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    4.4209   -9.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 43  1  0  0  0  0
 43  7  1  0  0  0  0
 47 48  1  0  0  0  0
  6  5  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 53 54  1  0  0  0  0
 51 52  1  0  0  0  0
 49 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 49  1  0  0  0  0
 14 70  1  6  0  0  0
 16 17  1  0  0  0  0
 35 36  1  6  0  0  0
 19 17  1  0  0  0  0
 40 14  1  0  0  0  0
 12 11  1  0  0  0  0
 12 14  1  0  0  0  0
 19 78  1  6  0  0  0
 17 18  1  1  0  0  0
 23 35  1  0  0  0  0
 19 20  1  0  0  0  0
 17 35  1  0  0  0  0
 23 22  1  0  0  0  0
 22 20  1  0  0  0  0
 23 24  2  0  0  0  0
 35 34  1  0  0  0  0
 34 33  1  0  0  0  0
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 24 32  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  1  0  0  0
  9 40  1  0  0  0  0
 40 41  1  6  0  0  0
 24 25  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 28  1  0  0  0  0
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 12 19  1  0  0  0  0
 28 29  1  1  0  0  0
  9  8  1  0  0  0  0
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 14 15  1  0  0  0  0
 28 39  1  0  0  0  0
 40 42  1  0  0  0  0
 25 26  1  0  0  0  0
 15 16  1  0  0  0  0
 39 37  1  0  0  0  0
  7  6  1  0  0  0  0
 37 38  2  0  0  0  0
  6 47  1  0  0  0  0
 25 27  1  6  0  0  0
 47 45  1  0  0  0  0
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 45 44  1  0  0  0  0
 20 21  1  0  0  0  0
 49 50  1  0  0  0  0
  7  8  1  0  0  0  0
 50114  1  0  0  0  0
 49113  1  6  0  0  0
  2 58  1  6  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  4 59  1  1  0  0  0
 53117  1  1  0  0  0
 54118  1  0  0  0  0
 51115  1  6  0  0  0
 52116  1  0  0  0  0
 48112  1  0  0  0  0
  7 61  1  6  0  0  0
 45109  1  6  0  0  0
 47111  1  6  0  0  0
  6 60  1  1  0  0  0
 44107  1  0  0  0  0
 44108  1  0  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
  9 62  1  6  0  0  0
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 15 71  1  0  0  0  0
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 26 85  1  0  0  0  0
 27 86  1  0  0  0  0
 46110  1  0  0  0  0
 21 80  1  0  0  0  0
M  END

     RDKit          3D

118125  0  0  0  0  0  0  0  0999 V2000
   -0.0876    1.8537   -6.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    3.0974   -6.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8215    3.6302   -4.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    4.7755   -4.6338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0284    4.4697   -4.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    3.9731   -3.7943 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3008    2.5747   -3.2937 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.7623   -2.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    1.7394   -1.9591 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0941    0.3856   -1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -0.6988   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -0.3349   -0.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8447   -0.3261    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    1.0694   -0.5411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6776    1.4355    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    0.4344    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122183D          

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M  END
> <DATABASE_ID>
NP0028406

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])[C@@]([H])(O[H])C([H])([H])C3=C5[C@@](O[H])(C([H])([H])[H])[C@]6(OC(=O)[C@@]5(C([H])([H])C6([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-19-25(44)27(46)28(47)32(51-19)53-29-26(45)22(43)18-50-33(29)52-24-10-11-36(4)23(35(24,2)3)9-12-38(6)31(36)21(42)17-20-30-40(8,49)39(7)14-16-41(30,34(48)54-39)15-13-37(20,38)5/h19,21-29,31-33,42-47,49H,9-18H2,1-8H3/t19-,21-,22-,23-,24-,25-,26-,27+,28+,29+,31+,32-,33-,36-,37+,38+,39-,40-,41+/m0/s1

> <INCHI_KEY>
ZCLOTHNFIJHYQX-MRYPZGNJSA-N

> <FORMULA>
C41H64O13

> <MOLECULAR_WEIGHT>
764.95

> <EXACT_MASS>
764.434692121

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.56183098703417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5R,8R,10S,13S,14R,15S,19S,20S)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.7108280000000002

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.694651184274623

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.09703392151664

> <JCHEM_PKA_STRONGEST_BASIC>
-0.33934317711749273

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
191.90830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,8R,10S,13S,14R,15S,19S,20S)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118125  0  0  0  0  0  0  0  0999 V2000
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    1.0638   -0.6988   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3073    3.4462   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.7582    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    1.7213   -2.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    2.3886   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065    3.4559   -3.0317 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4014    4.5919   -2.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    3.8882   -4.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7021    5.1662   -4.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    5.9065   -5.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1601    6.3444   -5.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.088   1.854  -6.083  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.796   3.097  -6.110  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.822   3.630  -4.776  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.669   4.776  -4.634  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.028   4.470  -4.936  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.768   3.973  -3.794  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.301   2.575  -3.294  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.448   2.762  -2.161  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.460   1.739  -1.959  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.094   0.386  -1.630  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.064  -0.699  -1.315  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.055  -0.335  -0.186  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.845  -0.326   1.143  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.560   1.069  -0.541  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.678   1.436   0.456  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.830   0.434   0.364  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.436  -1.045   0.647  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.168  -1.163   2.176  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.151  -1.395  -0.214  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.753  -2.888  -0.097  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.192  -3.238   1.160  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.929  -3.819  -0.427  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.223  -3.524   0.321  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.984  -4.492   0.903  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.578  -5.956   1.194  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.357  -6.014   2.134  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.272  -6.585  -0.049  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.815  -6.680   1.856  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.537  -8.126   2.278  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.024  -6.667   0.906  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.381  -5.220   0.588  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.442  -4.244   1.337  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.970  -2.825   1.077  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.872  -1.786   1.214  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.668  -2.039   0.250  0.00  0.00           C+0
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HETATM   38  O   UNK     0      -5.773  -3.862   3.746  0.00  0.00           O+0
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HETATM   40  C   UNK     0       0.460   2.225  -0.855  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.307   3.446  -1.440  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.206   2.758   0.387  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.406   1.721  -2.966  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.402   2.389  -2.193  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.106   3.456  -3.032  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.401   4.592  -2.209  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.238   3.888  -4.219  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.702   5.166  -4.693  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.158   5.907  -5.548  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.160   6.344  -5.156  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.086   5.428  -7.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.463   6.427  -7.826  0.00  0.00           O+0
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HETATM   54  O   UNK     0       0.353   3.641  -8.452  0.00  0.00           O+0
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HETATM   61  H   UNK     0       2.748   2.071  -4.093  0.00  0.00           H+0
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HETATM   63  H   UNK     0       2.677   0.034  -2.489  0.00  0.00           H+0
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HETATM   67  H   UNK     0       0.407   0.327   1.900  0.00  0.00           H+0
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HETATM   70  H   UNK     0      -1.077   0.919  -1.504  0.00  0.00           H+0
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HETATM   72  H   UNK     0      -1.310   1.500   1.483  0.00  0.00           H+0
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HETATM   98  H   UNK     0      -3.382  -1.740  -1.940  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.769  -0.878  -1.275  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.841  -2.614  -1.534  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.951   3.924  -0.694  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.381   4.223  -1.788  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.932   3.153  -2.291  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.519   2.964   1.213  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.720   3.701   0.165  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.976   2.076   0.746  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.956   2.803  -1.281  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.131   1.638  -1.869  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.067   3.083  -3.404  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.572   5.319  -2.845  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.344   3.180  -5.050  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.044   5.448  -5.358  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.813   6.782  -5.489  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.598   5.591  -4.713  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.092   5.270  -7.406  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.180   6.887  -7.246  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.786   4.351  -6.917  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.211   4.421  -9.027  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1   53    3   58                                             
CONECT    3    2    4                                                       
CONECT    4    5    3   49   59                                             
CONECT    5    6    4                                                       
CONECT    6    5    7   47   60                                             
CONECT    7   43    6    8   61                                             
CONECT    8    9    7                                                       
CONECT    9   10   40    8   62                                             
CONECT   10    9   11   63   64                                             
CONECT   11   12   10   65   66                                             
CONECT   12   11   14   13   19                                             
CONECT   13   12   67   68   69                                             
CONECT   14   70   40   12   15                                             
CONECT   15   14   16   71   72                                             
CONECT   16   17   15   73   74                                             
CONECT   17   16   19   18   35                                             
CONECT   18   17   75   76   77                                             
CONECT   19   17   78   20   12                                             
CONECT   20   19   22   21   79                                             
CONECT   21   20   80                                                       
CONECT   22   23   20   81   82                                             
CONECT   23   35   22   24                                                  
CONECT   24   23   32   25                                                  
CONECT   25   24   28   26   27                                             
CONECT   26   25   83   84   85                                             
CONECT   27   25   86                                                       
CONECT   28   30   25   29   39                                             
CONECT   29   28   87   88   89                                             
CONECT   30   31   28   90   91                                             
CONECT   31   32   30   92   93                                             
CONECT   32   33   24   31   37                                             
CONECT   33   34   32   94   95                                             
CONECT   34   35   33   96   97                                             
CONECT   35   36   23   17   34                                             
CONECT   36   35   98   99  100                                             
CONECT   37   32   39   38                                                  
CONECT   38   37                                                            
CONECT   39   28   37                                                       
CONECT   40   14    9   41   42                                             
CONECT   41   40  101  102  103                                             
CONECT   42   40  104  105  106                                             
CONECT   43   44    7                                                       
CONECT   44   43   45  107  108                                             
CONECT   45   47   46   44  109                                             
CONECT   46   45  110                                                       
CONECT   47   48    6   45  111                                             
CONECT   48   47  112                                                       
CONECT   49   51    4   50  113                                             
CONECT   50   49  114                                                       
CONECT   51   52   49   53  115                                             
CONECT   52   51  116                                                       
CONECT   53   54   51    2  117                                             
CONECT   54   53  118                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    4                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   29                                                            
CONECT   88   29                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   31                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   36                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   54                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  250    0
END

RDKit          3D

118125  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄O₁₃

Average Mass

764.9500 Da

Monoisotopic Mass

764.43469 Da

IUPAC Name

(1R,4S,5R,8R,10S,13S,14R,15S,19S,20S)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])[C@@]([H])(O[H])C([H])([H])C3=C5[C@@](O[H])(C([H])([H])[H])[C@]6(OC(=O)[C@@]5(C([H])([H])C6([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C41H64O13/c1-19-25(44)27(46)28(47)32(51-19)53-29-26(45)22(43)18-50-33(29)52-24-10-11-36(4)23(35(24,2)3)9-12-38(6)31(36)21(42)17-20-30-40(8,49)39(7)14-16-41(30,34(48)54-39)15-13-37(20,38)5/h19,21-29,31-33,42-47,49H,9-18H2,1-8H3/t19-,21-,22-,23-,24-,25-,26-,27+,28+,29+,31+,32-,33-,36-,37+,38+,39-,40-,41+/m0/s1

InChI Key

ZCLOTHNFIJHYQX-MRYPZGNJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ilex kaushue	JEOL database	Tang, L., et al, J. Nat. Prod. 68, 1169 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
O-glycosyl compound
Glycosyl compound
Disaccharide
Naphthalene
Delta_valerolactone
Delta valerolactone
Pyran
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.9	ALOGPS
logP	1.71	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	191.91 m³·mol⁻¹	ChemAxon
Polarizability	82.56 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10217015

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21593975

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang, L., et al. (2005). Tang, L., et al, J. Nat. Prod. 68, 1169 (2005). J. Nat. Prod..

Showing NP-Card for ilekudinoside M (NP0028406)

MOL for NP0028406 (ilekudinoside M)

3D MOL for NP0028406 (ilekudinoside M)

3D SDF for NP0028406 (ilekudinoside M)

3D-SDF for NP0028406 (ilekudinoside M)

PDB for NP0028406 (ilekudinoside M)

3D PDB for NP0028406 (ilekudinoside M)

SMILES for NP0028406 (ilekudinoside M)

INCHI for NP0028406 (ilekudinoside M)

Structure for NP0028406 (ilekudinoside M)

3D Structure for NP0028406 (ilekudinoside M)