NP-MRD: Showing NP-Card for Notoginsenoside A (NP0337095)

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Record Information

Version

2.0

Created at

2024-09-11 09:16:52 UTC

Updated at

2024-09-11 09:16:53 UTC

NP-MRD ID

NP0337095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Notoginsenoside A

Description

Based on a literature review very few articles have been published on Notoginsenoside A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262311492D          

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M  END


  Mrv2104 05262311492D          

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  5 21  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 22  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 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 35 37  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 36 46  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 50  1  0  0  0  0
 39 40  1  0  0  0  0
 39 49  1  0  0  0  0
 40 41  1  0  0  0  0
 40 48  1  0  0  0  0
 41 47  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 56  1  0  0  0  0
 44 45  1  0  0  0  0
 44 55  1  0  0  0  0
 45 46  1  0  0  0  0
 45 54  1  0  0  0  0
 46 53  1  0  0  0  0
 47 52  1  0  0  0  0
 50 51  1  0  0  0  0
 52 59  1  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 64  1  0  0  0  0
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 59 60  1  0  0  0  0
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 61 62  1  0  0  0  0
 61 71  1  0  0  0  0
 62 63  1  0  0  0  0
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 64 65  1  0  0  0  0
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 65 66  1  0  0  0  0
 65 75  1  0  0  0  0
 66 67  1  0  0  0  0
 66 76  1  0  0  0  0
 67 68  1  0  0  0  0
 67 77  1  0  0  0  0
 72 73  1  0  0  0  0
 77 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)\C=C\CC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,13,23-48,55-70H,10-12,14-22H2,1-8H3/b13-9+

> <INCHI_KEY>
NPZAABKZLIBPQV-UKTHLTGXNA-N

> <FORMULA>
C54H92O24

> <MOLECULAR_WEIGHT>
1125.306

> <EXACT_MASS>
1124.597853842

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
120.14624615732771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(4E)-2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-2.822954178000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.185129668323745

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751600851096146

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674371948831

> <JCHEM_POLAR_SURFACE_AREA>
397.52000000000004

> <JCHEM_REFRACTIVITY>
268.8378

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4E)-2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <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      -4.706  -2.417   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.706  -3.957   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.374  -4.727   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.044  -3.957   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.044  -2.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.374  -1.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.712  -4.727   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.617  -3.957   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.617  -2.417   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.712  -1.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.944  -1.649   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.944  -0.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.617   0.648   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.712  -0.117   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.400  -2.121   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.295  -0.882   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.400   0.353   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.041  -4.727   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.144  -6.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.604  -6.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.044  -0.882   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.617  -0.882   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.617   2.188   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.400   1.893   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.998   2.864   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.734   2.663   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.400   3.433   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.069   1.893   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.404   2.663   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.738   1.893   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.073   2.663   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.738   0.353   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.073   1.123   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.944  -3.189   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.375  -3.957   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.170   4.768   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.375  -2.417   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.710  -1.649   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.045  -2.417   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.045  -3.957   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.710  -4.727   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.710   4.768   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.480   6.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.710   7.432   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.170   7.432   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.400   6.100   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.710  -6.267   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -11.380  -4.727   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -11.380  -1.649   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.710  -0.117   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.045   0.663   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.044  -7.037   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.859   6.100   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.400   8.767   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.480   8.767   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.020   6.100   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.790   7.432   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.330   7.432   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -11.377  -6.267   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -12.711  -7.037   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.711  -8.577   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.377  -9.347   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -10.044  -8.577   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      11.100   6.100   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.640   6.100   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.410   7.432   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.640   8.767   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      11.100   8.767   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -8.710  -9.347   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -11.377 -10.887   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -14.045  -9.347   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -14.045  -6.267   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -15.379  -7.037   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      10.330   4.768   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      13.410   4.768   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      14.950   7.432   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      13.410  10.101   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      12.640  11.436   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   21                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   22                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   34                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   23                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   24                                                  
CONECT   18    2   35                                                       
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22    9                                                            
CONECT   23   13                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24   36                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   11                                                            
CONECT   35   18   37   41                                                  
CONECT   36   27   42   46                                                  
CONECT   37   35   38                                                       
CONECT   38   37   39   50                                                  
CONECT   39   38   40   49                                                  
CONECT   40   39   41   48                                                  
CONECT   41   35   40   47                                                  
CONECT   42   36   43                                                       
CONECT   43   42   44   56                                                  
CONECT   44   43   45   55                                                  
CONECT   45   44   46   54                                                  
CONECT   46   36   45   53                                                  
CONECT   47   41   52                                                       
CONECT   48   40                                                            
CONECT   49   39                                                            
CONECT   50   38   51                                                       
CONECT   51   50                                                            
CONECT   52   47   59   63                                                  
CONECT   53   46                                                            
CONECT   54   45                                                            
CONECT   55   44                                                            
CONECT   56   43   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   64   68                                                  
CONECT   59   52   60                                                       
CONECT   60   59   61   72                                                  
CONECT   61   60   62   71                                                  
CONECT   62   61   63   70                                                  
CONECT   63   52   62   69                                                  
CONECT   64   58   65   74                                                  
CONECT   65   64   66   75                                                  
CONECT   66   65   67   76                                                  
CONECT   67   66   68   77                                                  
CONECT   68   58   67                                                       
CONECT   69   63                                                            
CONECT   70   62                                                            
CONECT   71   61                                                            
CONECT   72   60   73                                                       
CONECT   73   72                                                            
CONECT   74   64                                                            
CONECT   75   65                                                            
CONECT   76   66                                                            
CONECT   77   67   78                                                       
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₉₂O₂₄

Average Mass

1125.3060 Da

Monoisotopic Mass

1124.59785 Da

IUPAC Name

2-{[(4E)-2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

2-{[(4E)-2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)(O)\C=C\CC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,13,23-48,55-70H,10-12,14-22H2,1-8H3/b13-9+

InChI Key

NPZAABKZLIBPQV-UKTHLTGXNA-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	-2.8	ChemAxon
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	397.52 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	268.84 m³·mol⁻¹	ChemAxon
Polarizability	120.15 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

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

Not Available

Showing NP-Card for Notoginsenoside A (NP0337095)

MOL for NP0337095 (Notoginsenoside A)

3D MOL for NP0337095 (Notoginsenoside A)

3D SDF for NP0337095 (Notoginsenoside A)

3D-SDF for NP0337095 (Notoginsenoside A)

PDB for NP0337095 (Notoginsenoside A)

3D PDB for NP0337095 (Notoginsenoside A)

SMILES for NP0337095 (Notoginsenoside A)

INCHI for NP0337095 (Notoginsenoside A)

Structure for NP0337095 (Notoginsenoside A)

3D Structure for NP0337095 (Notoginsenoside A)