NP-MRD: Showing NP-Card for Chikusetsusaponin LT5 (NP0085589)

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Record Information

Version

2.0

Created at

2022-04-29 06:06:14 UTC

Updated at

2022-04-29 06:06:14 UTC

NP-MRD ID

NP0085589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chikusetsusaponin LT5

Description

Chikusetsusaponin LT5 is found in Panax japonicus .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208062D          

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M  END

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M  END


  Mrv1652304292208062D          

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M  END
> <DATABASE_ID>
NP0085589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(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)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C48H80O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23,25-43,49-50,52-60H,9,11-21H2,1-8H3

> <INCHI_KEY>
IFCSRGQKRAONDN-UHFFFAOYSA-N

> <FORMULA>
C48H80O18

> <MOLECULAR_WEIGHT>
945.15

> <EXACT_MASS>
944.534465736

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
101.69965699806414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-one

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
0.6049451216666681

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201379743347035

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756391451476818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377536839617

> <JCHEM_POLAR_SURFACE_AREA>
294.97999999999996

> <JCHEM_REFRACTIVITY>
233.55060000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-one

> <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       8.666  -2.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.827  -2.696   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.247  -4.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.721  -4.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.141  -5.759   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.086  -6.975   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.615  -5.970   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.098  -0.535   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.524  -1.115   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.735  -2.641   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.161  -3.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.372  -4.747   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.798  -5.327   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.009  -6.852   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.436  -7.433   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.646  -8.958   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.073  -9.539   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.283 -11.064   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.430  -9.903   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.641 -11.429   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.004  -9.323   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.788 -10.268   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.793  -7.798   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.367  -7.217   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.377  -2.276   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.804  -2.856   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.166  -0.750   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.382   0.195   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.740  -0.170   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.529   1.356   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.939   2.832   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.168  -1.314   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.637  -3.939   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.716  -0.500   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.239   0.948   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.207   0.406   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   32                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   12   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   10   31                                                  
CONECT   31   30                                                            
CONECT   32    2   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35   32   65                                                  
CONECT   37   35                                                            
CONECT   38   35   39   40   63                                             
CONECT   39   38                                                            
CONECT   40   38   41   64                                                  
CONECT   41   40   42   60   61                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   57                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   56                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   46                                                       
CONECT   57   44   58   59   61                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   41                                                            
CONECT   61   41   57   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   38                                                       
CONECT   64   40   65                                                       
CONECT   65   64   36   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₈₀O₁₈

Average Mass

945.1500 Da

Monoisotopic Mass

944.53447 Da

IUPAC Name

2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(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)C4O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C48H80O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23,25-43,49-50,52-60H,9,11-21H2,1-8H3

InChI Key

IFCSRGQKRAONDN-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, 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
Panax Japonicus	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	1.42	ALOGPS
logP	0.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	294.98 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	233.55 m³·mol⁻¹	ChemAxon
Polarizability	101.7 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

Not Available

References

General References

Not Available

Showing NP-Card for Chikusetsusaponin LT5 (NP0085589)

MOL for NP0085589 (Chikusetsusaponin LT5)

3D MOL for NP0085589 (Chikusetsusaponin LT5)

3D SDF for NP0085589 (Chikusetsusaponin LT5)

3D-SDF for NP0085589 (Chikusetsusaponin LT5)

PDB for NP0085589 (Chikusetsusaponin LT5)

3D PDB for NP0085589 (Chikusetsusaponin LT5)

SMILES for NP0085589 (Chikusetsusaponin LT5)

INCHI for NP0085589 (Chikusetsusaponin LT5)

Structure for NP0085589 (Chikusetsusaponin LT5)

3D Structure for NP0085589 (Chikusetsusaponin LT5)