NP-MRD: Showing NP-Card for (-)-Fuscaside B (NP0082012)

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Record Information

Version

2.0

Created at

2022-04-29 03:03:45 UTC

Updated at

2022-04-29 03:03:45 UTC

NP-MRD ID

NP0082012

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Fuscaside B

Description

(2S,3R,4S,5R)-2-{[(1R,2S,5S,7S,8R,10S,11S,12S,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (-)-Fuscaside B is found in Lethasterias fusca. Based on a literature review very few articles have been published on (2S,3R,4S,5R)-2-{[(1R,2S,5S,7S,8R,10S,11S,12S,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205032D          

 50 55  0  0  1  0            999 V2000
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3072    1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2100   -1.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9538   -3.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2392    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7781    1.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0022    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    3.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9385    2.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6582    2.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1539    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  1  6  1  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
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 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
 16 21  1  0  0  0  0
 19 22  1  1  0  0  0
 18 23  1  1  0  0  0
 17 24  1  1  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  1  0  0  0
  5 29  1  6  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 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
 32 37  1  6  0  0  0
 36 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  1  0  0  0
 43 46  1  6  0  0  0
 42 47  1  1  0  0  0
 33 48  1  6  0  0  0
 31 49  1  6  0  0  0
  3 50  1  6  0  0  0
M  END

     RDKit          3D

114119  0  0  0  0  0  0  0  0999 V2000
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    4.0967    2.8875    1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3317   -0.0901   -0.4712 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.4504    1.7835   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8794    2.6074   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0206    3.1337    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9305    2.1192    2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9267    1.2576    3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5497    0.0238    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155    1.7506    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6459   -0.7011    2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 39  1  0
 39 40  1  1
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 34  1  0
 34 35  1  1
 34 33  1  0
 33 32  1  0
 32 21  1  0
 21 20  1  0
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 17 18  1  0
 17 16  1  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  4 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
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 49 50  1  0
 39  9  1  0
 14 36  1  0
 30 23  1  0
 49 42  1  0
 14 13  1  0
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  1 52  1  0
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  5 60  1  0
  6 61  1  0
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 11 70  1  1
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 40103  1  0
 40104  1  0
 40105  1  0
 38101  1  0
 38102  1  0
 37 99  1  0
 37100  1  0
 36 98  1  6
 35 95  1  0
 35 96  1  0
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 33 94  1  0
 32 91  1  0
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 21 81  1  6
 20 79  1  0
 20 80  1  0
 19 78  1  6
 17 76  1  6
 18 77  1  0
 16 74  1  0
 16 75  1  0
 15 73  1  0
 23 82  1  6
 25 83  1  0
 25 84  1  0
 26 85  1  1
 27 86  1  0
 28 87  1  6
 29 88  1  0
 30 89  1  1
 31 90  1  0
 42106  1  6
 44107  1  0
 44108  1  0
 45109  1  6
 46110  1  0
 47111  1  1
 48112  1  0
 49113  1  6
 50114  1  0
M  END


  Mrv1652304292205032D          

 50 55  0  0  1  0            999 V2000
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3072    1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0819   -2.2955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3928   -1.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8864   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2100   -1.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5883   -2.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -3.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0022    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    3.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9385    2.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6582    2.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1539    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  1  6  1  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
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 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
 16 21  1  0  0  0  0
 19 22  1  1  0  0  0
 18 23  1  1  0  0  0
 17 24  1  1  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  1  0  0  0
  5 29  1  6  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 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
 32 37  1  6  0  0  0
 36 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  1  0  0  0
 43 46  1  6  0  0  0
 42 47  1  1  0  0  0
 33 48  1  6  0  0  0
 31 49  1  6  0  0  0
  3 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0082012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@@H]3[C@H](O)C[C@@]21O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h17-34,38-46H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27-,28+,29-,30-,31-,32-,33+,34-,35+,36-,37+/m1/s1

> <INCHI_KEY>
RUJMEHNWWBTFFU-QSZCLRBJSA-N

> <FORMULA>
C37H64O13

> <MOLECULAR_WEIGHT>
716.906

> <EXACT_MASS>
716.434692121

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.74088319763861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2-{[(3S,6R)-2-methyl-6-[(1R,2S,5S,7S,8R,10S,11S,12S,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.04268193966666617

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.482614666661298

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94201393132163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.872260465331964

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999998

> <JCHEM_REFRACTIVITY>
178.90830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-2-{[(3S,6R)-2-methyl-6-[(1R,2S,5S,7S,8R,10S,11S,12S,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.040   3.618   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.823  -3.490   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.294  -4.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.820  -4.285   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.400  -2.858   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.455  -1.643   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.929  -1.853   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      20.925  -2.648   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.765  -5.501   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.714  -5.922   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.458  -0.848   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.513   0.368   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.984  -0.637   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.221   2.761   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.737   3.032   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.261   4.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.268   5.657   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.752   5.386   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.229   3.938   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.287   3.667   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.759   6.564   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.791   7.106   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.796   4.573   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.351   2.583   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4   30   50                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7   29                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    7   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   18                                                            
CONECT   24   17                                                            
CONECT   25   14   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   11                                                            
CONECT   29    5                                                            
CONECT   30    3   31                                                       
CONECT   31   30   32   49                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32    2   34   48                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   33                                                            
CONECT   49   31                                                            
CONECT   50    3                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₄O₁₃

Average Mass

716.9060 Da

Monoisotopic Mass

716.43469 Da

IUPAC Name

(2R,3R,4R,5R)-2-{[(3S,6R)-2-methyl-6-[(1R,2S,5S,7S,8R,10S,11S,12S,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-3-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@@H]3[C@H](O)C[C@@]21O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C37H64O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h17-34,38-46H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27-,28+,29-,30-,31-,32-,33+,34-,35+,36-,37+/m1/s1

InChI Key

RUJMEHNWWBTFFU-QSZCLRBJSA-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
Lethasterias fusca	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Hydroxysteroid
15-hydroxysteroid
6-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.09	ALOGPS
logP	0.043	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	178.91 m³·mol⁻¹	ChemAxon
Polarizability	79.74 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162898731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Fuscaside B (NP0082012)

MOL for NP0082012 ((-)-Fuscaside B)

3D MOL for NP0082012 ((-)-Fuscaside B)

3D SDF for NP0082012 ((-)-Fuscaside B)

3D-SDF for NP0082012 ((-)-Fuscaside B)

PDB for NP0082012 ((-)-Fuscaside B)

3D PDB for NP0082012 ((-)-Fuscaside B)

SMILES for NP0082012 ((-)-Fuscaside B)

INCHI for NP0082012 ((-)-Fuscaside B)

Structure for NP0082012 ((-)-Fuscaside B)

3D Structure for NP0082012 ((-)-Fuscaside B)