NP-MRD: Showing NP-Card for (-)-Cernuoside B (NP0081030)

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Record Information

Version

2.0

Created at

2022-04-29 02:01:10 UTC

Updated at

2022-04-29 02:01:10 UTC

NP-MRD ID

NP0081030

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Cernuoside B

Description

(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (-)-Cernuoside B is found in Pulsatilla cernua . Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204012D          

107118  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2980    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5355    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1230    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2980    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1895    8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4270    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  7 12  1  0  0  0  0
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M  END

     RDKit          3D

223234  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292204012D          

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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  1  0  0  0
 62 65  1  6  0  0  0
 61 66  1  1  0  0  0
 60 67  1  6  0  0  0
 67 68  1  0  0  0  0
 19 69  1  6  0  0  0
 11 70  1  6  0  0  0
  4 71  1  6  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 74 73  1  6  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 74 79  1  0  0  0  0
 79 80  1  1  0  0  0
 78 81  1  6  0  0  0
 77 82  1  1  0  0  0
 76 83  1  6  0  0  0
 83 84  1  0  0  0  0
 85 84  1  6  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 85 90  1  0  0  0  0
 89 91  1  6  0  0  0
 91 92  1  0  0  0  0
 88 93  1  1  0  0  0
 94 93  1  6  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 94 99  1  0  0  0  0
 99100  1  1  0  0  0
 98101  1  1  0  0  0
 97102  1  6  0  0  0
 96103  1  1  0  0  0
 87104  1  6  0  0  0
 86105  1  1  0  0  0
  1106  1  0  0  0  0
  1107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@@H](O[C@@H]8OC[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C71H116O36/c1-26-38(76)44(82)49(87)59(96-26)104-55-32(22-74)100-58(53(91)48(55)86)94-23-33-42(80)47(85)52(90)62(101-33)107-65(93)71-17-15-66(3,4)19-29(71)28-9-10-36-67(5)13-12-37(68(6,25-75)35(67)11-14-70(36,8)69(28,7)16-18-71)103-64-57(43(81)34(24-95-64)102-60-50(88)45(83)40(78)30(20-72)98-60)106-63-54(92)56(39(77)27(2)97-63)105-61-51(89)46(84)41(79)31(21-73)99-61/h9,26-27,29-64,72-92H,10-25H2,1-8H3/t26-,27-,29-,30+,31+,32+,33+,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-,60-,61-,62-,63-,64-,67-,68-,69+,70+,71-/m0/s1

> <INCHI_KEY>
LSWBSHFIBGEFFG-YLQLQVJUSA-N

> <FORMULA>
C71H116O36

> <MOLECULAR_WEIGHT>
1545.673

> <EXACT_MASS>
1544.724630055

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
223

> <JCHEM_AVERAGE_POLARIZABILITY>
159.85887467559928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-4.8548648153333325

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.928826410857484

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.554646313270103

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685479164331581

> <JCHEM_POLAR_SURFACE_AREA>
571.1200000000002

> <JCHEM_REFRACTIVITY>
353.26029999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <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      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.136  -0.564   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.366   3.437   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.446   3.437   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.986   3.437   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.756   2.104   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -13.296   2.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.066   3.437   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.296   4.771   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.756   4.771   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.986   6.105   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -14.066   6.105   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -15.606   3.437   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -14.066   0.770   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -15.606   0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.446  -1.897   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.056  -5.898   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.746  -7.232   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.516  -8.566   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.056  -8.566   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.826  -7.232   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.366  -7.232   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.826  -9.899   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -1.746  -9.899   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -0.206  -7.232   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       0.564  -8.566   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      12.884  10.106   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      12.114  11.439   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      12.884  12.773   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      12.114  14.107   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      10.574  14.107   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       9.804  12.773   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      10.574  11.439   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0       8.264  12.773   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0       7.494  11.439   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       9.804  15.440   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       8.264  15.440   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       7.494  14.107   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0       5.954  14.107   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       5.184  15.440   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       5.954  16.774   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       7.494  16.774   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0       8.264  18.108   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       5.184  18.108   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       3.644  15.440   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0       5.184  12.773   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      12.884  15.440   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      14.424  12.773   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
CONECT    1    2    6  106  107                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   71                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16   70                                             
CONECT   12   11    7   13   15                                             
CONECT   13   12   14                                                       
CONECT   14   13    4                                                       
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   10   20   69                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24   26                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   57                                                  
CONECT   32   31   33   56                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   55                                                  
CONECT   38   37   39   54                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   43   49                                                  
CONECT   49   48                                                            
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45   53                                                       
CONECT   53   52                                                            
CONECT   54   38                                                            
CONECT   55   37                                                            
CONECT   56   32                                                            
CONECT   57   31   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   67                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   65                                                  
CONECT   63   62   58   64                                                  
CONECT   64   63                                                            
CONECT   65   62                                                            
CONECT   66   61                                                            
CONECT   67   60   68                                                       
CONECT   68   67                                                            
CONECT   69   19                                                            
CONECT   70   11                                                            
CONECT   71    4   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   83                                                  
CONECT   77   76   78   82                                                  
CONECT   78   77   79   81                                                  
CONECT   79   78   74   80                                                  
CONECT   80   79                                                            
CONECT   81   78                                                            
CONECT   82   77                                                            
CONECT   83   76   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86   90                                                  
CONECT   86   85   87  105                                                  
CONECT   87   86   88  104                                                  
CONECT   88   87   89   93                                                  
CONECT   89   88   90   91                                                  
CONECT   90   89   85                                                       
CONECT   91   89   92                                                       
CONECT   92   91                                                            
CONECT   93   88   94                                                       
CONECT   94   93   95   99                                                  
CONECT   95   94   96                                                       
CONECT   96   95   97  103                                                  
CONECT   97   96   98  102                                                  
CONECT   98   97   99  101                                                  
CONECT   99   98   94  100                                                  
CONECT  100   99                                                            
CONECT  101   98                                                            
CONECT  102   97                                                            
CONECT  103   96                                                            
CONECT  104   87                                                            
CONECT  105   86                                                            
CONECT  106    1                                                            
CONECT  107    1                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  236    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₇₁H₁₁₆O₃₆

Average Mass

1545.6730 Da

Monoisotopic Mass

1544.72463 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@@H](O[C@@H]8OC[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C71H116O36/c1-26-38(76)44(82)49(87)59(96-26)104-55-32(22-74)100-58(53(91)48(55)86)94-23-33-42(80)47(85)52(90)62(101-33)107-65(93)71-17-15-66(3,4)19-29(71)28-9-10-36-67(5)13-12-37(68(6,25-75)35(67)11-14-70(36,8)69(28,7)16-18-71)103-64-57(43(81)34(24-95-64)102-60-50(88)45(83)40(78)30(20-72)98-60)106-63-54(92)56(39(77)27(2)97-63)105-61-51(89)46(84)41(79)31(21-73)99-61/h9,26-27,29-64,72-92H,10-25H2,1-8H3/t26-,27-,29-,30+,31+,32+,33+,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-,60-,61-,62-,63-,64-,67-,68-,69+,70+,71-/m0/s1

InChI Key

LSWBSHFIBGEFFG-YLQLQVJUSA-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
Anemone cernua	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.18	ALOGPS
logP	-4.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.55	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	571.12 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	353.26 m³·mol⁻¹	ChemAxon
Polarizability	159.86 Å³	ChemAxon
Number of Rings	12	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

162907804

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Cernuoside B (NP0081030)

MOL for NP0081030 ((-)-Cernuoside B)

3D MOL for NP0081030 ((-)-Cernuoside B)

3D SDF for NP0081030 ((-)-Cernuoside B)

3D-SDF for NP0081030 ((-)-Cernuoside B)

PDB for NP0081030 ((-)-Cernuoside B)

3D PDB for NP0081030 ((-)-Cernuoside B)

SMILES for NP0081030 ((-)-Cernuoside B)

INCHI for NP0081030 ((-)-Cernuoside B)

Structure for NP0081030 ((-)-Cernuoside B)

3D Structure for NP0081030 ((-)-Cernuoside B)