NP-MRD: Showing NP-Card for Congmuyanoside A (NP0085443)

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Record Information

Version

2.0

Created at

2022-04-29 05:58:11 UTC

Updated at

2022-04-29 05:58:11 UTC

NP-MRD ID

NP0085443

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Congmuyanoside A

Description

Congmuyanoside A is found in Aralia elata . Based on a literature review very few articles have been published on (4aR,5R,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-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-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207582D          

 58 64  0  0  1  0            999 V2000
    6.8522   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0770    1.1270    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
    4.8395    0.4125    0.0000 C   0  0  2  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    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
    4.8395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    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  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 H   0  0  0  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
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -1.1144    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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
  8 12  1  1  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
 34 47  1  0  0  0  0
 29 47  1  0  0  0  0
 47 48  1  1  0  0  0
 20 49  1  6  0  0  0
 19 50  1  1  0  0  0
 16 51  1  6  0  0  0
 15 52  1  1  0  0  0
  6 53  1  6  0  0  0
  6 54  1  0  0  0  0
  2 54  1  0  0  0  0
  5 55  1  6  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
  2 58  1  0  0  0  0
M  END

     RDKit          3D

121127  0  0  0  0  0  0  0  0999 V2000
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   -8.1147   -2.3932    0.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.5830   -0.2936   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3383    0.4725   -0.5587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8583    1.5716    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0976    1.7987    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469    2.3711    1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -0.4769    0.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7258   -1.8751   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7991    0.1792    1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3547   -0.9004   -2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 66  1  0
M  END


  Mrv1652304292207582D          

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 36 45  1  0  0  0  0
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 20 49  1  6  0  0  0
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 15 52  1  1  0  0  0
  6 53  1  6  0  0  0
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 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
  2 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[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@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O14/c1-36(2)13-14-41(35(50)51)21(15-36)20-7-8-25-37(3)11-10-27(38(4,19-43)24(37)9-12-39(25,5)40(20,6)16-26(41)45)54-33-31(49)32(22(44)18-52-33)55-34-30(48)29(47)28(46)23(17-42)53-34/h7,21-34,42-49H,8-19H2,1-6H3,(H,50,51)/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,37-,38-,39+,40+,41+/m0/s1

> <INCHI_KEY>
QXLQUZDSFPAXJD-XSFKZOBRSA-N

> <FORMULA>
C41H66O14

> <MOLECULAR_WEIGHT>
782.965

> <EXACT_MASS>
782.445256805

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
86.24352144054646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.1719148603333345

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.957353324888627

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.60865636769106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653348002

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
195.77880000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,5R,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-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-carboxylic acid

> <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      12.791  -1.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344   2.104   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  C   UNK     0       9.034   0.770   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   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.366   0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.366   3.437   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.826   3.437   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.446   3.437   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.264  -0.564   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.735   4.969   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.076  -2.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   54   58                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   55                                             
CONECT    6    5    7   53   54                                             
CONECT    7    6    8   13                                                  
CONECT    8    7    9   12   16                                             
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20   52                                             
CONECT   16   15    8   17   51                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24   50                                             
CONECT   20   19   15   21   49                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   47                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   34   29   48                                                  
CONECT   48   47                                                            
CONECT   49   20                                                            
CONECT   50   19                                                            
CONECT   51   16                                                            
CONECT   52   15                                                            
CONECT   53    6                                                            
CONECT   54    6    2                                                       
CONECT   55    5   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58    2                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
(4AR,5R,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-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	Generator

Chemical Formula

C₄₁H₆₆O₁₄

Average Mass

782.9650 Da

Monoisotopic Mass

782.44526 Da

IUPAC Name

(4aR,5R,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-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-carboxylic acid

Traditional Name

(4aR,5R,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-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-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[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@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C41H66O14/c1-36(2)13-14-41(35(50)51)21(15-36)20-7-8-25-37(3)11-10-27(38(4,19-43)24(37)9-12-39(25,5)40(20,6)16-26(41)45)54-33-31(49)32(22(44)18-52-33)55-34-30(48)29(47)28(46)23(17-42)53-34/h7,21-34,42-49H,8-19H2,1-6H3,(H,50,51)/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,37-,38-,39+,40+,41+/m0/s1

InChI Key

QXLQUZDSFPAXJD-XSFKZOBRSA-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	1.95	ALOGPS
logP	1.17	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	195.78 m³·mol⁻¹	ChemAxon
Polarizability	86.24 Å³	ChemAxon
Number of Rings	7	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

C00055312

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

163184101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Congmuyanoside A (NP0085443)

MOL for NP0085443 (Congmuyanoside A)

3D MOL for NP0085443 (Congmuyanoside A)

3D SDF for NP0085443 (Congmuyanoside A)

3D-SDF for NP0085443 (Congmuyanoside A)

PDB for NP0085443 (Congmuyanoside A)

3D PDB for NP0085443 (Congmuyanoside A)

SMILES for NP0085443 (Congmuyanoside A)

INCHI for NP0085443 (Congmuyanoside A)

Structure for NP0085443 (Congmuyanoside A)

3D Structure for NP0085443 (Congmuyanoside A)