NP-MRD: Showing NP-Card for (-)-Sarasinoside I2 (NP0078705)

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Record Information

Version

1.0

Created at

2022-04-28 23:44:59 UTC

Updated at

2022-04-28 23:45:00 UTC

NP-MRD ID

NP0078705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Sarasinoside I2

Description

N-[(2S,3R,4R,5R,6R)-2-{[(3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-6-({[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,7S,12S,14R,15R)-1-hydroxy-12-methoxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid 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. (-)-Sarasinoside I2 is found in Melophlus isis and Melophlus sarassinorum. Based on a literature review very few articles have been published on N-[(2S,3R,4R,5R,6R)-2-{[(3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-6-({[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,7S,12S,14R,15R)-1-hydroxy-12-methoxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201452D          

 93101  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  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  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
    5.0079    2.3740    0.0000 C   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
    6.3066   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    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  0  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
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    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
   -1.4416    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5340    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    1.1386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4385    2.0597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9704    1.4290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6901    0.6531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658   -0.4631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2855   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173   -1.8697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6295   -1.7245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9098   -0.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.6582    0.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3461   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1582   -0.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9067    1.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8431    2.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2188    2.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7219   -0.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1613   -2.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -3.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    3.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2886   -3.2265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0083   -4.0025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1961   -4.1477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6643   -3.5170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9446   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -3.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -3.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -1.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -2.1602    0.0000 C   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
    2.2792   -0.7008    0.0000 O   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  2  0  0  0  0
  4  5  1  0  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
 10 11  1  0  0  0  0
  7 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 20  1  1  0  0  0
  5 21  1  6  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 31  1  0  0  0  0
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 33 34  1  0  0  0  0
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 25 92  1  6  0  0  0
  2 93  1  1  0  0  0
M  END

     RDKit          3D

195203  0  0  0  0  0  0  0  0999 V2000
    4.2382    6.1108    2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    5.2436    1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    5.8793    0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4756    5.7694   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    5.5004   -1.9992 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2600    6.2587   -3.0919 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3238    7.7330   -3.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    5.7790   -4.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    4.3876   -4.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    3.3767   -4.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9949    4.2449   -5.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845    3.1082   -5.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8374   -5.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558    3.0510   -5.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    5.7788   -1.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8367    7.2054   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    5.0643   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    4.8514   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    3.8956   -0.5273 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5447    2.6468   -1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    4.3996    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    5.2319   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    3.9527    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    3.0488    2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222    2.5373    1.3079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3945    1.6232    1.9478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7600    2.0250    3.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    0.2608    2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    1.3981    1.0837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4915    0.5972    1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4989   -0.1446    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5691   -1.4980    3.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4862   -2.0450    4.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833   -2.6783    5.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3053   -3.9842    5.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2699   -4.5533    5.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6301   -4.4641    5.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6429   -5.1117    3.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3387   -4.0211    7.2047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4544   -4.6125    7.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
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 73171  1  0
 73172  1  0
 74173  1  0
 75174  1  6
 76175  1  0
 77176  1  1
 78177  1  0
 79178  1  6
 80179  1  0
 81180  1  6
 82181  1  0
 83182  1  1
 84183  1  0
 85184  1  6
 86185  1  0
 88186  1  0
 88187  1  0
 88188  1  0
M  END


  Mrv1652304292201452D          

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M  END
> <DATABASE_ID>
NP0078705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]2(C)CC[C@@]3(O)C(CC[C@H]4C(C)(C)[C@H](CC[C@]34C)O[C@@H]3OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C63H102N2O28/c1-25(2)17-29(71)18-26(3)31-19-32(83-10)40-30-11-12-38-60(6,7)39(13-14-62(38,9)63(30,82)16-15-61(31,40)8)91-59-53(47(76)37(24-85-59)90-55-41(64-27(4)69)48(77)43(72)33(20-66)86-55)92-56-42(65-28(5)70)49(78)46(75)36(89-56)23-84-58-54(51(80)45(74)35(22-68)88-58)93-57-52(81)50(79)44(73)34(21-67)87-57/h17,26,31-39,41-59,66-68,72-82H,11-16,18-24H2,1-10H3,(H,64,69)(H,65,70)/t26-,31-,32+,33-,34-,35-,36-,37-,38+,39+,41-,42-,43+,44-,45-,46-,47+,48-,49-,50+,51+,52-,53-,54-,55+,56+,57+,58+,59+,61-,62+,63-/m1/s1

> <INCHI_KEY>
DOGGFOAHICNYOW-DCIOUDBWSA-N

> <FORMULA>
C63H102N2O28

> <MOLECULAR_WEIGHT>
1335.495

> <EXACT_MASS>
1334.661910652

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
195

> <JCHEM_AVERAGE_POLARIZABILITY>
141.2508752848451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-6-({[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(1S,2S,5S,7S,12S,14R,15R)-1-hydroxy-12-methoxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-3.8038377200000033

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.014628584429426

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.585832834275196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64837759575364

> <JCHEM_POLAR_SURFACE_AREA>
460.02000000000004

> <JCHEM_REFRACTIVITY>
316.63509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-6-({[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(1S,2S,5S,7S,12S,14R,15R)-1-hydroxy-12-methoxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide

> <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       9.348   4.431   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.772  -3.912   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.246   2.125   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.769   3.574   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.285   3.845   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.278   2.667   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.755   1.219   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.239   0.948   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.748   0.042   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -11.263   0.313   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -12.256  -0.864   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.733  -2.313   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -12.726  -3.490   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.242  -3.219   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.765  -1.771   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.772  -0.593   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -14.295   0.855   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -15.811   1.126   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -16.335   2.574   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -17.851   2.846   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -18.843   1.668   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -18.320   0.220   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -16.804  -0.051   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -19.313  -0.958   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -20.829  -0.686   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -20.359   1.939   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -18.374   4.294   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -15.342   3.752   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -16.281  -1.500   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -15.234  -4.396   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -12.202  -4.939   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -13.195  -6.116   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -10.794   2.939   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -8.809   5.293   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0      -5.777   4.751   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      -6.300   6.199   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -5.307   7.377   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -7.816   6.471   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -6.716  -0.500   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -5.146  -4.846   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -6.139  -6.023   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -5.615  -7.471   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -4.099  -7.742   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -3.107  -6.565   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -3.630  -5.117   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -1.591  -6.836   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -0.598  -5.659   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -3.576  -9.191   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -6.608  -8.649   0.000  0.00  0.00           O+0
HETATM   88  N   UNK     0      -7.655  -5.752   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      -8.178  -4.303   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      -7.185  -3.126   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      -9.694  -4.032   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       4.254  -1.308   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25   93                                             
CONECT    3    2    4   22                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7   21                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   12                                                            
CONECT   21    5                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24    2   26   92                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   24   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   77                                                  
CONECT   37   36   38   76                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   72                                                  
CONECT   42   41   43   71                                                  
CONECT   43   42   44   70                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   40                                                       
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   68                                                  
CONECT   51   50   52   67                                                  
CONECT   52   51   53   66                                                  
CONECT   53   52   48   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   65                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   55                                                       
CONECT   61   59   62                                                       
CONECT   62   61                                                            
CONECT   63   58                                                            
CONECT   64   57                                                            
CONECT   65   56                                                            
CONECT   66   52                                                            
CONECT   67   51                                                            
CONECT   68   50   69                                                       
CONECT   69   68                                                            
CONECT   70   43                                                            
CONECT   71   42                                                            
CONECT   72   41   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   37                                                            
CONECT   77   36   78                                                       
CONECT   78   77   79   83                                                  
CONECT   79   78   80   88                                                  
CONECT   80   79   81   87                                                  
CONECT   81   80   82   86                                                  
CONECT   82   81   83   84                                                  
CONECT   83   82   78                                                       
CONECT   84   82   85                                                       
CONECT   85   84                                                            
CONECT   86   81                                                            
CONECT   87   80                                                            
CONECT   88   79   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   25                                                            
CONECT   93    2                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  202    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₃H₁₀₂N₂O₂₈

Average Mass

1335.4950 Da

Monoisotopic Mass

1334.66191 Da

IUPAC Name

N-[(2S,3R,4R,5S,6R)-6-({[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(1S,2S,5S,7S,12S,14R,15R)-1-hydroxy-12-methoxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]2(C)CC[C@@]3(O)C(CC[C@H]4C(C)(C)[C@H](CC[C@]34C)O[C@@H]3OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)=C12

InChI Identifier

InChI=1S/C63H102N2O28/c1-25(2)17-29(71)18-26(3)31-19-32(83-10)40-30-11-12-38-60(6,7)39(13-14-62(38,9)63(30,82)16-15-61(31,40)8)91-59-53(47(76)37(24-85-59)90-55-41(64-27(4)69)48(77)43(72)33(20-66)86-55)92-56-42(65-28(5)70)49(78)46(75)36(89-56)23-84-58-54(51(80)45(74)35(22-68)88-58)93-57-52(81)50(79)44(73)34(21-67)87-57/h17,26,31-39,41-59,66-68,72-82H,11-16,18-24H2,1-10H3,(H,64,69)(H,65,70)/t26-,31-,32+,33-,34-,35-,36-,37-,38+,39+,41-,42-,43+,44-,45-,46-,47+,48-,49-,50+,51+,52-,53-,54-,55+,56+,57+,58+,59+,61-,62+,63-/m1/s1

InChI Key

DOGGFOAHICNYOW-DCIOUDBWSA-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
Melophlus isis	-	KNApSAcK
Melophlus sarassinorum	-	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

Cholestane-skeleton
Steroidal glycoside
Oligosaccharide
23-oxosteroid
Bile acid, alcohol, or derivatives
Oxosteroid
N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Oxane
Acetamide
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Acryloyl-group
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen 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	-0.05	ALOGPS
logP	-3.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	460.02 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	316.64 m³·mol⁻¹	ChemAxon
Polarizability	141.25 Å³	ChemAxon
Number of Rings	9	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

162931750

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Sarasinoside I2 (NP0078705)

MOL for NP0078705 ((-)-Sarasinoside I2)

3D MOL for NP0078705 ((-)-Sarasinoside I2)

3D SDF for NP0078705 ((-)-Sarasinoside I2)

3D-SDF for NP0078705 ((-)-Sarasinoside I2)

PDB for NP0078705 ((-)-Sarasinoside I2)

3D PDB for NP0078705 ((-)-Sarasinoside I2)

SMILES for NP0078705 ((-)-Sarasinoside I2)

INCHI for NP0078705 ((-)-Sarasinoside I2)

Structure for NP0078705 ((-)-Sarasinoside I2)

3D Structure for NP0078705 ((-)-Sarasinoside I2)