NP-MRD: Showing NP-Card for 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid (NP0269745)

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Record Information

Version

2.0

Created at

2022-09-08 15:20:23 UTC

Updated at

2022-09-08 15:20:24 UTC

NP-MRD ID

NP0269745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid

Description

Congmuyenoside A, also known as elatoside J, 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. Congmuyenoside A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Congmuyenoside A has been detected, but not quantified in, green vegetables. 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid is found in Aralia elata. This could make congmuyenoside a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241215302D          

 67 74  0  0  0  0            999 V2000
   -0.3421    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0859    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3719    1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    2.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    2.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9352    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0413   -0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3454   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -2.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4215   -1.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5469   -1.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2112   -3.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738   -2.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598   -4.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -4.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -4.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  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
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
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 15 16  1  0  0  0  0
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 26 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 41 42  1  0  0  0  0
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 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 54  1  0  0  0  0
 48 49  1  0  0  0  0
 48 55  1  0  0  0  0
 49 50  1  0  0  0  0
 49 56  1  0  0  0  0
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 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
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 59 63  1  0  0  0  0
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 60 65  1  0  0  0  0
 61 62  1  0  0  0  0
 61 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

145152  0  0  0  0  0  0  0  0999 V2000
    7.9848    3.7096    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    2.8089   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545    3.7188   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0706    0.8017    1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259    0.0170    0.5421 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241215302D          

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M  END
> <DATABASE_ID>
NP0269745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O19/c1-43(2)13-15-48(42(60)61)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(67-40-36(59)34(57)31(54)25(19-50)63-40)37(32(55)26(20-51)64-41)66-39-35(58)33(56)30(53)24(18-49)62-39/h7,23-41,49-59H,8-21H2,1-6H3,(H,60,61)

> <INCHI_KEY>
IIJRVKCBZJDXQK-UHFFFAOYSA-N

> <FORMULA>
C48H78O19

> <MOLECULAR_WEIGHT>
959.1215

> <EXACT_MASS>
958.513730314

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
102.64935382657373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.0015553396666681263

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.880022374457695

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259160809896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752817795

> <JCHEM_POLAR_SURFACE_AREA>
315.21

> <JCHEM_REFRACTIVITY>
232.63910000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.639   2.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.639   0.916   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.694   0.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.027   0.916   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.027   2.459   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.694   3.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.360   0.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.692   0.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.692   2.459   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.360   3.224   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.019   3.224   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.019   4.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.692   5.519   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.360   4.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.346   2.459   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.666   3.224   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.666   4.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.346   5.519   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.981   5.519   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.981   7.037   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.666   7.784   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.346   7.037   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.437   9.123   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.895   9.123   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.077  -1.194   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.465  -1.194   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.977   0.145   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.005   3.989   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.338   4.760   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.005   2.446   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.027   4.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.692   4.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.019   1.681   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.008  -1.194   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.316  -0.626   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.655   0.133   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.988  -0.626   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.988  -2.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.655  -2.946   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.316  -2.175   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.321   0.151   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.660  -0.614   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.327  -2.946   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.655  -4.489   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.984  -2.946   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.645  -3.717   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.577  -5.260   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.787  -5.976   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.082  -5.260   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.082  -3.717   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.787  -3.014   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.409  -2.928   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.754  -3.681   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.879  -6.087   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.805  -7.518   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.409  -6.044   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.994  -5.260   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.327  -4.489   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -8.666  -5.260   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.666  -6.803   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.327  -7.580   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.994  -6.803   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -9.999  -4.489   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -11.338  -5.260   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -10.005  -7.574   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -7.327  -9.123   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.655  -7.574   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4   25   26                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   31                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   32                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   33                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   28                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   18   21                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    3                                                            
CONECT   26    3   34                                                       
CONECT   27    2   35                                                       
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    5                                                            
CONECT   32    9                                                            
CONECT   33   11                                                            
CONECT   34   26                                                            
CONECT   35   27   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   44                                                  
CONECT   40   35   39   45                                                  
CONECT   41   37   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   39   57                                                       
CONECT   45   40   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   56                                                  
CONECT   50   49   51   52                                                  
CONECT   51   46   50                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   47                                                            
CONECT   55   48                                                            
CONECT   56   49                                                            
CONECT   57   44   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   66                                                  
CONECT   62   57   61   67                                                  
CONECT   63   59   64                                                       
CONECT   64   63                                                            
CONECT   65   60                                                            
CONECT   66   61                                                            
CONECT   67   62                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
Elatoside J	HMDB
3-O-(Glucopyranosyl(1-2))(glucopyranosyl(1-3))-glucopyranosyl hederagenin	HMDB
10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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	Generator
Congmuyenoside a	MeSH

Chemical Formula

C₄₈H₇₈O₁₉

Average Mass

959.1215 Da

Monoisotopic Mass

958.51373 Da

IUPAC Name

10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C48H78O19/c1-43(2)13-15-48(42(60)61)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(67-40-36(59)34(57)31(54)25(19-50)63-40)37(32(55)26(20-51)64-41)66-39-35(58)33(56)30(53)24(18-49)62-39/h7,23-41,49-59H,8-21H2,1-6H3,(H,60,61)

InChI Key

IIJRVKCBZJDXQK-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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	LOTUS Database	35616633

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
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Primary 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	1.03	ALOGPS
logP	0.0016	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	315.21 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	232.64 m³·mol⁻¹	ChemAxon
Polarizability	102.65 Å³	ChemAxon
Number of Rings	8	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

HMDB0031376

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003443

KNApSAcK ID

C00036929

Chemspider ID

154339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

177239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid (NP0269745)

MOL for NP0269745 (10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid)

3D MOL for NP0269745 (10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid)

3D SDF for NP0269745 (10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid)

3D-SDF for NP0269745 (10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid)

PDB for NP0269745 (10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid)

3D PDB for NP0269745 (10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid)

SMILES for NP0269745 (10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid)

INCHI for NP0269745 (10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid)

Structure for NP0269745 (10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid)

3D Structure for NP0269745 (10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-carboxylic acid)