NP-MRD: Showing NP-Card for Congmunoside XII (NP0085071)

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Record Information

Version

2.0

Created at

2022-04-29 05:40:30 UTC

Updated at

2022-04-29 05:40:30 UTC

NP-MRD ID

NP0085071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Congmunoside XII

Description

Congmunoside XII is found in Aralia elata .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207402D          

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M  END

     RDKit          3D

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 90190  1  0
 90191  1  0
 90192  1  0
 91193  1  6
 92194  1  0
 92195  1  0
 93196  1  0
 93197  1  0
 95198  1  0
 95199  1  0
 95200  1  0
 10108  1  1
 12109  1  1
 13110  1  0
 13111  1  0
 15112  1  1
 17113  1  1
 18114  1  0
 18115  1  0
 19116  1  0
 20117  1  6
 21118  1  0
 22119  1  1
 23120  1  0
 24121  1  6
 25122  1  0
 26123  1  6
 27124  1  0
 28125  1  1
 29126  1  0
 30127  1  1
 31128  1  0
M  END


  Mrv1652304292207402D          

100110  0  0  1  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  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
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4895    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7270    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  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  6  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  6  0  0  0
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 12 30  1  0  0  0  0
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 55 56  1  0  0  0  0
  5 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
  2 58  1  0  0  0  0
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 58 60  1  0  0  0  0
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 63 64  1  1  0  0  0
 63 65  1  0  0  0  0
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 69 70  1  0  0  0  0
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 63 71  1  0  0  0  0
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 72 73  1  0  0  0  0
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 74 75  1  0  0  0  0
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 84 85  1  0  0  0  0
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 86 87  1  6  0  0  0
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 86 89  1  0  0  0  0
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 89 91  1  0  0  0  0
 91 92  1  6  0  0  0
 91 93  1  0  0  0  0
 84 93  1  0  0  0  0
 93 94  1  1  0  0  0
 81 95  1  0  0  0  0
 74 95  1  0  0  0  0
 72 96  2  0  0  0  0
 71 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 62 99  1  0  0  0  0
  2 99  1  0  0  0  0
 99100  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0085071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C65H106O32/c1-60(2)14-16-65(59(85)97-57-50(84)45(79)40(74)32(93-57)24-88-54-47(81)42(76)37(71)29(20-67)90-54)17-15-63(6)25(26(65)18-60)8-9-34-62(5)12-11-35(61(3,4)33(62)10-13-64(34,63)7)94-58-52(51(27(69)22-86-58)95-55-48(82)43(77)38(72)30(21-68)91-55)96-56-49(83)44(78)39(73)31(92-56)23-87-53-46(80)41(75)36(70)28(19-66)89-53/h8,26-58,66-84H,9-24H2,1-7H3/t26-,27-,28+,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+,62-,63+,64+,65-/m0/s1

> <INCHI_KEY>
XYUAQIXBEQTBRE-GVNWFZQNSA-N

> <FORMULA>
C65H106O32

> <MOLECULAR_WEIGHT>
1399.531

> <EXACT_MASS>
1398.666721253

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
203

> <JCHEM_AVERAGE_POLARIZABILITY>
143.71052305614626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-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>
-0.14

> <JCHEM_LOGP>
-3.8970779463333347

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.007651974523455

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.61197145507507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621634301547

> <JCHEM_POLAR_SURFACE_AREA>
512.2000000000002

> <JCHEM_REFRACTIVITY>
322.15970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      10.574   0.770   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.274  -4.565   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.274  -7.232   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.044  -8.566   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      22.894  -4.565   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.584  -3.231   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.424   2.104   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.344   4.771   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.344   7.438   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.344  10.106   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.114  11.439   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.654   8.772   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.424  10.106   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.964   7.438   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.654   6.105   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.886   5.233   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.585   6.303   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -0.976  10.106   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -0.206  11.439   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -0.976  12.773   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -0.206  14.107   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -0.976  15.440   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -2.516  15.440   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       1.334  14.107   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       2.104  15.440   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0       2.104  12.773   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0       3.644  12.773   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       1.334  11.439   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0       2.104  10.106   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   58   99                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   56                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   54                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   17   12   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   52                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   48                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
CONECT   48   34   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   32   53                                                  
CONECT   53   52                                                            
CONECT   54   10   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55    5   57   58                                             
CONECT   57   56                                                            
CONECT   58   56    2   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   99                                                  
CONECT   63   62   64   65   71                                             
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   68   69                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   66   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   63   72   97                                             
CONECT   72   71   73   96                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   95                                                  
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   95                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85   93                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87   89                                                  
CONECT   87   86   88                                                       
CONECT   88   87                                                            
CONECT   89   86   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   84   94                                                  
CONECT   94   93                                                            
CONECT   95   81   74                                                       
CONECT   96   72                                                            
CONECT   97   71   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98   62    2  100                                             
CONECT  100   99                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  220    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₅H₁₀₆O₃₂

Average Mass

1399.5310 Da

Monoisotopic Mass

1398.66672 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C65H106O32/c1-60(2)14-16-65(59(85)97-57-50(84)45(79)40(74)32(93-57)24-88-54-47(81)42(76)37(71)29(20-67)90-54)17-15-63(6)25(26(65)18-60)8-9-34-62(5)12-11-35(61(3,4)33(62)10-13-64(34,63)7)94-58-52(51(27(69)22-86-58)95-55-48(82)43(77)38(72)30(21-68)91-55)96-56-49(83)44(78)39(73)31(92-56)23-87-53-46(80)41(75)36(70)28(19-66)89-53/h8,26-58,66-84H,9-24H2,1-7H3/t26-,27-,28+,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+,62-,63+,64+,65-/m0/s1

InChI Key

XYUAQIXBEQTBRE-GVNWFZQNSA-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
Aralia elata	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	-0.14	ALOGPS
logP	-3.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	512.2 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	322.16 m³·mol⁻¹	ChemAxon
Polarizability	143.71 Å³	ChemAxon
Number of Rings	11	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

Not Available

References

General References

Not Available

Showing NP-Card for Congmunoside XII (NP0085071)

MOL for NP0085071 (Congmunoside XII)

3D MOL for NP0085071 (Congmunoside XII)

3D SDF for NP0085071 (Congmunoside XII)

3D-SDF for NP0085071 (Congmunoside XII)

PDB for NP0085071 (Congmunoside XII)

3D PDB for NP0085071 (Congmunoside XII)

SMILES for NP0085071 (Congmunoside XII)

INCHI for NP0085071 (Congmunoside XII)

Structure for NP0085071 (Congmunoside XII)

3D Structure for NP0085071 (Congmunoside XII)