NP-MRD: Showing NP-Card for Congmuyenoside B (NP0337821)

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Record Information

Version

2.0

Created at

2024-09-11 12:36:59 UTC

Updated at

2024-09-11 12:36:59 UTC

NP-MRD ID

NP0337821

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Congmuyenoside B

Description

It was first documented in 1996 (PMID: 8945786). Based on a literature review very few articles have been published on Congmuyenoside B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262315092D          

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M  END


  Mrv2104 05262315092D          

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  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  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 29  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 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 31 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 45  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 52  1  0  0  0  0
 47 53  1  0  0  0  0
 47 57  1  0  0  0  0
 48 49  1  0  0  0  0
 48 62  1  0  0  0  0
 49 50  1  0  0  0  0
 49 61  1  0  0  0  0
 50 51  1  0  0  0  0
 50 60  1  0  0  0  0
 51 52  1  0  0  0  0
 51 58  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 63  1  0  0  0  0
 55 56  1  0  0  0  0
 55 65  1  0  0  0  0
 56 57  1  0  0  0  0
 56 66  1  0  0  0  0
 57 67  1  0  0  0  0
 58 59  1  0  0  0  0
 63 64  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 73  1  0  0  0  0
 69 70  1  0  0  0  0
 69 78  1  0  0  0  0
 70 71  1  0  0  0  0
 70 77  1  0  0  0  0
 71 72  1  0  0  0  0
 71 76  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C54H88O24/c1-49(2)13-15-54(48(69)70)16-14-52(5)23(24(54)17-49)7-8-30-50(3)11-10-31(51(4,22-59)29(50)9-12-53(30,52)6)75-47-43(78-45-39(67)37(65)33(61)26(19-56)72-45)42(35(63)28(21-58)74-47)77-46-40(68)41(34(62)27(20-57)73-46)76-44-38(66)36(64)32(60)25(18-55)71-44/h7,24-47,55-68H,8-22H2,1-6H3,(H,69,70)

> <INCHI_KEY>
MHWNGPOVHRXJTF-UHFFFAOYNA-N

> <FORMULA>
C54H88O24

> <MOLECULAR_WEIGHT>
1121.274

> <EXACT_MASS>
1120.566553714

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
118.3532311333347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[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

> <JCHEM_LOGP>
-1.7692803060000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.776576289031429

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.74425915226513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552454517301736

> <JCHEM_POLAR_SURFACE_AREA>
394.36000000000007

> <JCHEM_REFRACTIVITY>
265.0524

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[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                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.645   4.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.645   3.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.688   2.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.021   3.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.021   4.751   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.688   5.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.353   2.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.686   3.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.686   4.751   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.353   5.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.013   5.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.013   7.053   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.686   7.812   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.353   7.053   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.340   4.751   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.660   5.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.660   7.053   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.340   7.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.974   7.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.974   9.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.660  10.076   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.340   9.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.431  11.415   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.889  11.415   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.999   6.281   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.332   7.053   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.999   4.739   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.013   3.974   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.686   6.294   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.021   6.294   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.984   2.437   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.083   1.098   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.459   1.098   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.002   1.098   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.323   1.666   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.662   2.425   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.995   1.666   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.995   0.117   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.662  -0.654   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.323   0.117   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.327   2.443   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.666   1.678   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.990  -0.654   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.662  -2.197   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.333  -0.654   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.651  -1.425   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.001  -2.968   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.583  -2.968   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.780  -3.684   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.076  -2.968   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.076  -1.425   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.780  -0.722   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.333  -2.209   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.660  -2.968   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.660  -4.510   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.333  -5.282   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.001  -4.510   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.403  -0.636   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.748  -1.388   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       3.403  -3.752   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.799  -5.226   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.885  -3.795   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -9.993  -2.197   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -11.332  -2.968   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -9.999  -5.282   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -7.333  -6.824   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.662  -5.282   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -5.995  -7.596   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -5.945  -9.138   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.588  -9.873   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -3.273  -9.138   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.273  -7.596   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -4.588  -6.867   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -1.947  -6.812   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -0.602  -7.571   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.941  -9.922   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -4.575 -11.415   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -7.259  -9.947   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   30                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
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   25                                             
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   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   11                                                            
CONECT   29    9                                                            
CONECT   30    5                                                            
CONECT   31    2   35                                                       
CONECT   32    3                                                            
CONECT   33    3   34                                                       
CONECT   34   33                                                            
CONECT   35   31   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   35   39   43                                                  
CONECT   41   37   42                                                       
CONECT   42   41                                                            
CONECT   43   40   46                                                       
CONECT   44   39   47                                                       
CONECT   45   38                                                            
CONECT   46   43   48   52                                                  
CONECT   47   44   53   57                                                  
CONECT   48   46   49   62                                                  
CONECT   49   48   50   61                                                  
CONECT   50   49   51   60                                                  
CONECT   51   50   52   58                                                  
CONECT   52   46   51                                                       
CONECT   53   47   54                                                       
CONECT   54   53   55   63                                                  
CONECT   55   54   56   65                                                  
CONECT   56   55   57   66                                                  
CONECT   57   47   56   67                                                  
CONECT   58   51   59                                                       
CONECT   59   58                                                            
CONECT   60   50                                                            
CONECT   61   49                                                            
CONECT   62   48                                                            
CONECT   63   54   64                                                       
CONECT   64   63                                                            
CONECT   65   55                                                            
CONECT   66   56   68                                                       
CONECT   67   57                                                            
CONECT   68   66   69   73                                                  
CONECT   69   68   70   78                                                  
CONECT   70   69   71   77                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   74                                                  
CONECT   73   68   72                                                       
CONECT   74   72   75                                                       
CONECT   75   74                                                            
CONECT   76   71                                                            
CONECT   77   70                                                            
CONECT   78   69                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  172    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₈O₂₄

Average Mass

1121.2740 Da

Monoisotopic Mass

1120.56655 Da

IUPAC Name

10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[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

10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[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

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(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1/C54H88O24/c1-49(2)13-15-54(48(69)70)16-14-52(5)23(24(54)17-49)7-8-30-50(3)11-10-31(51(4,22-59)29(50)9-12-53(30,52)6)75-47-43(78-45-39(67)37(65)33(61)26(19-56)72-45)42(35(63)28(21-58)74-47)77-46-40(68)41(34(62)27(20-57)73-46)76-44-38(66)36(64)32(60)25(18-55)71-44/h7,24-47,55-68H,8-22H2,1-6H3,(H,69,70)

InChI Key

MHWNGPOVHRXJTF-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	-1.8	ChemAxon
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	394.36 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	265.05 m³·mol⁻¹	ChemAxon
Polarizability	118.35 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuang HX, Sun H, Zhang N, Okada Y, Okuyama T: Two new saponins, congmuyenosides A and B, from the leaves of Aralia elata collected in Heilongjiang, China. Chem Pharm Bull (Tokyo). 1996 Nov;44(11):2183-5. doi: 10.1248/cpb.44.2183. [PubMed:8945786 ]

Showing NP-Card for Congmuyenoside B (NP0337821)

MOL for NP0337821 (Congmuyenoside B)

3D MOL for NP0337821 (Congmuyenoside B)

3D SDF for NP0337821 (Congmuyenoside B)

3D-SDF for NP0337821 (Congmuyenoside B)

PDB for NP0337821 (Congmuyenoside B)

3D PDB for NP0337821 (Congmuyenoside B)

SMILES for NP0337821 (Congmuyenoside B)

INCHI for NP0337821 (Congmuyenoside B)

Structure for NP0337821 (Congmuyenoside B)

3D Structure for NP0337821 (Congmuyenoside B)