NP-MRD: Showing NP-Card for Araliasaponin VI (NP0336009)

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Record Information

Version

2.0

Created at

2024-09-11 04:18:21 UTC

Updated at

2024-09-11 04:18:22 UTC

NP-MRD ID

NP0336009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Araliasaponin VI

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306502D          

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  Mrv2104 05262306502D          

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 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 35  1  0  0  0  0
 43 42  1  0  0  0  0
 44 39  1  0  0  0  0
 45 40  1  0  0  0  0
 46 41  1  0  0  0  0
 47 43  1  0  0  0  0
 49  1  1  0  0  0  0
 49  2  1  0  0  0  0
 49 14  1  0  0  0  0
 49 16  1  0  0  0  0
 50  3  1  0  0  0  0
 50  4  1  0  0  0  0
 50 28  1  0  0  0  0
 50 31  1  0  0  0  0
 51  5  1  0  0  0  0
 51 12  1  0  0  0  0
 51 28  1  0  0  0  0
 51 29  1  0  0  0  0
 52  6  1  0  0  0  0
 52 13  1  0  0  0  0
 52 29  1  0  0  0  0
 53  7  1  0  0  0  0
 53 17  1  0  0  0  0
 53 22  1  0  0  0  0
 53 52  1  0  0  0  0
 54 15  1  0  0  0  0
 54 23  1  0  0  0  0
 54 30  1  0  0  0  0
 54 48  1  0  0  0  0
 55 18  1  0  0  0  0
 56 19  1  0  0  0  0
 57 20  1  0  0  0  0
 58 21  1  0  0  0  0
 59 30  1  0  0  0  0
 60 32  1  0  0  0  0
 61 33  1  0  0  0  0
 62 34  1  0  0  0  0
 63 35  1  0  0  0  0
 64 36  1  0  0  0  0
 65 37  1  0  0  0  0
 66 38  1  0  0  0  0
 67 39  1  0  0  0  0
 68 40  1  0  0  0  0
 69 41  1  0  0  0  0
 70 48  2  0  0  0  0
 71 24  1  0  0  0  0
 71 44  1  0  0  0  0
 72 25  1  0  0  0  0
 72 45  1  0  0  0  0
 73 26  1  0  0  0  0
 73 46  1  0  0  0  0
 74 27  1  0  0  0  0
 74 47  1  0  0  0  0
 75 31  1  0  0  0  0
 75 47  1  0  0  0  0
 76 42  1  0  0  0  0
 76 44  1  0  0  0  0
 77 43  1  0  0  0  0
 77 45  1  0  0  0  0
 78 46  1  0  0  0  0
 78 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(C(O)CC3(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)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C54H88O24/c1-49(2)14-15-54(48(70)78-46-41(69)38(66)34(62)26(20-57)73-46)23(16-49)22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)59)75-47-43(77-45-40(68)37(65)33(61)25(19-56)72-45)42(35(63)27(21-58)74-47)76-44-39(67)36(64)32(60)24(18-55)71-44/h8,23-47,55-69H,9-21H2,1-7H3

> <INCHI_KEY>
OIMHYZAWACXBBH-UHFFFAOYNA-N

> <FORMULA>
C54H88O24

> <MOLECULAR_WEIGHT>
1121.274

> <EXACT_MASS>
1120.566553714

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
118.56917284928195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 5-hydroxy-10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <JCHEM_LOGP>
-2.2165526639999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.189308654027315

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750304034056786

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483977515992634

> <JCHEM_POLAR_SURFACE_AREA>
394.3600000000001

> <JCHEM_REFRACTIVITY>
264.81110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 5-hydroxy-10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 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      19.704   8.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.724   8.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.702  -1.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.722  -1.970   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.046   3.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.727   3.060   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.047   0.750   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.713   4.600   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.380   3.830   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.380  -0.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.379   1.520   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.712   2.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.713  -0.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.048   6.140   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.048   4.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.381   6.140   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.381   1.520   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.043   3.830   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.712  -2.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.716   3.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.377   3.830   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.047   3.830   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.381   4.600   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.043   2.290   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.379  -3.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.383   3.060   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.378   2.290   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.046  -0.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.380   2.290   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.714   2.290   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.379  -0.020   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.291   1.520   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.379  -4.640   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.383   1.520   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.044   1.520   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.291  -0.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.045  -5.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.049   0.750   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.043  -0.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.711  -4.640   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.715   1.520   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.044  -0.020   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.377  -0.790   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.376  -0.020   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.711  -3.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.715   3.060   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.711  -0.020   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.048   3.060   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.714   6.910   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.712  -0.790   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.046   1.520   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.713   1.520   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.047   2.290   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.714   3.830   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.291   4.600   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.046  -3.100   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      28.050   3.060   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.044   4.600   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      19.341   0.883   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.625   2.290   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.712  -5.410   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      26.716   0.750   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.710   2.290   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.625  -0.790   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.045  -6.950   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      24.049  -0.790   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.043  -2.330   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.377  -5.410   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      21.382   0.750   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      20.048   1.520   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       1.376   1.520   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       8.045  -2.330   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      24.049   3.830   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       6.711   1.520   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       8.045  -0.790   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       2.710  -0.790   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       5.378  -2.330   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      21.382   3.830   0.000  0.00  0.00           O+0
CONECT    1   49                                                            
CONECT    2   49                                                            
CONECT    3   50                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6   52                                                            
CONECT    7   53                                                            
CONECT    8    9   22                                                       
CONECT    9    8   29                                                       
CONECT   10   13   28                                                       
CONECT   11   12   31                                                       
CONECT   12   11   51                                                       
CONECT   13   10   52                                                       
CONECT   14   15   49                                                       
CONECT   15   14   54                                                       
CONECT   16   23   49                                                       
CONECT   17   30   53                                                       
CONECT   18   24   55                                                       
CONECT   19   25   56                                                       
CONECT   20   26   57                                                       
CONECT   21   27   58                                                       
CONECT   22    8   23   53                                                  
CONECT   23   16   22   54                                                  
CONECT   24   18   32   71                                                  
CONECT   25   19   33   72                                                  
CONECT   26   20   34   73                                                  
CONECT   27   21   35   74                                                  
CONECT   28   10   50   51                                                  
CONECT   29    9   51   52                                                  
CONECT   30   17   54   59                                                  
CONECT   31   11   50   75                                                  
CONECT   32   24   36   60                                                  
CONECT   33   25   37   61                                                  
CONECT   34   26   38   62                                                  
CONECT   35   27   42   63                                                  
CONECT   36   32   39   64                                                  
CONECT   37   33   40   65                                                  
CONECT   38   34   41   66                                                  
CONECT   39   36   44   67                                                  
CONECT   40   37   45   68                                                  
CONECT   41   38   46   69                                                  
CONECT   42   35   43   76                                                  
CONECT   43   42   47   77                                                  
CONECT   44   39   71   76                                                  
CONECT   45   40   72   77                                                  
CONECT   46   41   73   78                                                  
CONECT   47   43   74   75                                                  
CONECT   48   54   70   78                                                  
CONECT   49    1    2   14   16                                             
CONECT   50    3    4   28   31                                             
CONECT   51    5   12   28   29                                             
CONECT   52    6   13   29   53                                             
CONECT   53    7   17   22   52                                             
CONECT   54   15   23   30   48                                             
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   30                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   48                                                            
CONECT   71   24   44                                                       
CONECT   72   25   45                                                       
CONECT   73   26   46                                                       
CONECT   74   27   47                                                       
CONECT   75   31   47                                                       
CONECT   76   42   44                                                       
CONECT   77   43   45                                                       
CONECT   78   46   48                                                       
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

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(C(O)CC3(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)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C54H88O24/c1-49(2)14-15-54(48(70)78-46-41(69)38(66)34(62)26(20-57)73-46)23(16-49)22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)59)75-47-43(77-45-40(68)37(65)33(61)25(19-56)72-45)42(35(63)27(21-58)74-47)76-44-39(67)36(64)32(60)24(18-55)71-44/h8,23-47,55-69H,9-21H2,1-7H3

InChI Key

OIMHYZAWACXBBH-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	-2.2	ChemAxon
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	394.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	264.81 m³·mol⁻¹	ChemAxon
Polarizability	118.57 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

Not Available

References

General References

Not Available

Showing NP-Card for Araliasaponin VI (NP0336009)

MOL for NP0336009 (Araliasaponin VI)

3D MOL for NP0336009 (Araliasaponin VI)

3D SDF for NP0336009 (Araliasaponin VI)

3D-SDF for NP0336009 (Araliasaponin VI)

PDB for NP0336009 (Araliasaponin VI)

3D PDB for NP0336009 (Araliasaponin VI)

SMILES for NP0336009 (Araliasaponin VI)

INCHI for NP0336009 (Araliasaponin VI)

Structure for NP0336009 (Araliasaponin VI)

3D Structure for NP0336009 (Araliasaponin VI)