NP-MRD: Showing NP-Card for Sarasinoside A1 (NP0078702)

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Record Information

Version

2.0

Created at

2022-04-28 23:44:48 UTC

Updated at

2022-04-28 23:44:48 UTC

NP-MRD ID

NP0078702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarasinoside A1

Description

N-[(2R,3S,4S,5R,6S)-2-{[(3S,4R,5R,6S)-5-{[(2R,3S,4S,5R,6S)-6-({[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-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-{[(2R,5R,7R,11S,14S,15R)-2,6,6,15-tetramethyl-14-[(2S)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(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 triterpenoids. These are terpene molecules containing six isoprene units. Sarasinoside A1 is found in Melophlus isis and Melophlus sarassinorum. Based on a literature review very few articles have been published on N-[(2R,3S,4S,5R,6S)-2-{[(3S,4R,5R,6S)-5-{[(2R,3S,4S,5R,6S)-6-({[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-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-{[(2R,5R,7R,11S,14S,15R)-2,6,6,15-tetramethyl-14-[(2S)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(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


  Mrv1652304292201442D          

 90 98  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  0  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  2  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  1  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  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  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
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    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  1  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  2  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
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   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4673    4.2423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.6840    6.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082    6.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719    5.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522    6.0845    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
   -5.2219    0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0083   -4.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6643   -3.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -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
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   -4.1007   -3.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -3.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -4.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446   -3.5668    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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  1  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  6  0  0  0
  5 19  1  6  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 26 30  1  1  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 31 36  1  0  0  0  0
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 87 89  1  0  0  0  0
 23 90  1  1  0  0  0
M  END

     RDKit          3D

190198  0  0  0  0  0  0  0  0999 V2000
   -1.2261    3.7967   -6.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    5.0501   -5.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    5.2925   -5.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3584    7.1335   -4.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292201442D          

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M  END
> <DATABASE_ID>
NP0078702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O[C@@H]2OC[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]2O[C@H]2O[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]2NC(C)=O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C62H100N2O26/c1-25(2)18-29(70)19-26(3)31-11-12-32-30-10-13-39-60(6,7)40(15-17-62(39,9)33(30)14-16-61(31,32)8)88-59-53(47(75)38(24-82-59)87-55-41(63-27(4)68)48(76)43(71)34(20-65)83-55)89-56-42(64-28(5)69)49(77)46(74)37(86-56)23-81-58-54(51(79)45(73)36(22-67)85-58)90-57-52(80)50(78)44(72)35(21-66)84-57/h18,26,31-32,34-59,65-67,71-80H,10-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,31-,32+,34-,35-,36+,37-,38-,39-,40+,41-,42-,43-,44-,45-,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,56+,57-,58-,59-,61+,62-/m0/s1

> <INCHI_KEY>
YMIDOMYJFRKBJR-UEMZSSCISA-N

> <FORMULA>
C62H100N2O26

> <MOLECULAR_WEIGHT>
1289.47

> <EXACT_MASS>
1288.656431348

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
135.05796620836293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-2.2127608516666686

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.014628584428452

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.585832834274578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64837759575364

> <JCHEM_POLAR_SURFACE_AREA>
430.56

> <JCHEM_REFRACTIVITY>
308.99429999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S,4S,5R,6S)-6-({[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4R,5S)-5-{[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(2R,5R,7R,11S,14S,15R)-2,6,6,15-tetramethyl-14-[(2S)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(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  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.772  -3.912   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.246   2.125   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.239   0.948   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.755   1.219   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.278   2.667   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  O   UNK     0      -6.769   3.574   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.809   5.293   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.816   6.471   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -8.339   7.919   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.855   8.190   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -10.378   9.638   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.385  10.816   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.869  10.545   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.346   9.096   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.830   8.825   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.838  10.002   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.322   9.731   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.329  10.909   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.852  12.357   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.368  12.628   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.361  11.451   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -4.891  14.077   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -3.899  15.254   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.859  13.534   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.813  10.638   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.798   8.283   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.877  11.722   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -9.909  12.264   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -11.894   9.909   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -12.417  11.358   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -10.794   2.939   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -9.748   0.042   0.000  0.00  0.00           O+0
HETATM   70  N   UNK     0      -6.716  -0.500   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      -7.708  -1.678   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -7.185  -3.126   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -9.224  -1.407   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -6.585  -1.443   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -5.146  -4.846   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -6.139  -6.023   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -5.615  -7.471   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -4.099  -7.742   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -3.107  -6.565   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -3.630  -5.117   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -1.591  -6.836   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -0.598  -5.659   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -3.576  -9.191   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -6.608  -8.649   0.000  0.00  0.00           O+0
HETATM   86  N   UNK     0      -7.655  -5.752   0.000  0.00  0.00           N+0
HETATM   87  C   UNK     0      -8.647  -6.929   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -8.124  -8.378   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0     -10.163  -6.658   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7   19                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10                                                            
CONECT   19    5                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22    2   24   90                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   22   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   75                                                  
CONECT   35   34   36   74                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   70                                                  
CONECT   40   39   41   69                                                  
CONECT   41   40   42   68                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   66                                                  
CONECT   49   48   50   65                                                  
CONECT   50   49   51   64                                                  
CONECT   51   50   46   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55   63                                                  
CONECT   55   54   56   62                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57   53                                                       
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61   56                                                            
CONECT   62   55                                                            
CONECT   63   54                                                            
CONECT   64   50                                                            
CONECT   65   49                                                            
CONECT   66   48   67                                                       
CONECT   67   66                                                            
CONECT   68   41                                                            
CONECT   69   40                                                            
CONECT   70   39   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   35                                                            
CONECT   75   34   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78   86                                                  
CONECT   78   77   79   85                                                  
CONECT   79   78   80   84                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80   76                                                       
CONECT   82   80   83                                                       
CONECT   83   82                                                            
CONECT   84   79                                                            
CONECT   85   78                                                            
CONECT   86   77   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   23                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  196    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₂H₁₀₀N₂O₂₆

Average Mass

1289.4700 Da

Monoisotopic Mass

1288.65643 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O[C@@H]2OC[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]2O[C@H]2O[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]2NC(C)=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C62H100N2O26/c1-25(2)18-29(70)19-26(3)31-11-12-32-30-10-13-39-60(6,7)40(15-17-62(39,9)33(30)14-16-61(31,32)8)88-59-53(47(75)38(24-82-59)87-55-41(63-27(4)68)48(76)43(71)34(20-65)83-55)89-56-42(64-28(5)69)49(77)46(74)37(86-56)23-81-58-54(51(79)45(73)36(22-67)85-58)90-57-52(80)50(78)44(72)35(21-66)84-57/h18,26,31-32,34-59,65-67,71-80H,10-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,31-,32+,34-,35-,36+,37-,38-,39-,40+,41-,42-,43-,44-,45-,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,56+,57-,58-,59-,61+,62-/m0/s1

InChI Key

YMIDOMYJFRKBJR-UEMZSSCISA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholestane-skeleton
Steroidal glycoside
Oligosaccharide
23-oxosteroid
Bile acid, alcohol, or derivatives
Oxosteroid
Steroid
N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Oxane
Acetamide
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
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	0.48	ALOGPS
logP	-2.2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	430.56 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	308.99 m³·mol⁻¹	ChemAxon
Polarizability	135.06 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

162922693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sarasinoside A1 (NP0078702)

MOL for NP0078702 (Sarasinoside A1)

3D MOL for NP0078702 (Sarasinoside A1)

3D SDF for NP0078702 (Sarasinoside A1)

3D-SDF for NP0078702 (Sarasinoside A1)

PDB for NP0078702 (Sarasinoside A1)

3D PDB for NP0078702 (Sarasinoside A1)

SMILES for NP0078702 (Sarasinoside A1)

INCHI for NP0078702 (Sarasinoside A1)

Structure for NP0078702 (Sarasinoside A1)

3D Structure for NP0078702 (Sarasinoside A1)