NP-MRD: Showing NP-Card for kapinnatoside (NP0030097)

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Record Information

Version

2.0

Created at

2021-06-19 21:32:47 UTC

Updated at

2021-06-29 23:57:52 UTC

NP-MRD ID

NP0030097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kapinnatoside

Provided By

JEOL Database JEOL Logo

Description

kapinnatoside is found in Ceanothus papillosus, Kalanchoe pinnata and Moghania faginea. kapinnatoside was first documented in 2006 (Muzitano, M. F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123323D          

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  Mrv1652306192123323D          

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M  END
> <DATABASE_ID>
NP0030097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c1-9-17(31)20(34)24(40-25-21(35)18(32)14(30)8-36-25)26(37-9)39-23-19(33)16-13(29)6-12(28)7-15(16)38-22(23)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,14+,17-,18+,20+,21-,24+,25+,26-/m1/s1

> <INCHI_KEY>
HLPYRSVVUHDPSQ-BNKGGJMYSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.496

> <EXACT_MASS>
564.147905582

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.810483164580475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.06513928866666752

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.86969992729227

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.37234739693925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682626249

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
132.20170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 19 52  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.105  -4.121   2.237  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.870  -2.958   2.088  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.280  -2.021   1.178  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.066  -0.843   0.961  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.140   0.012   2.110  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.061   0.646   2.379  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.555   1.694   1.685  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.125   2.271   0.506  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.464   2.684   0.558  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.099   3.169  -0.588  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.395   3.255  -1.783  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.060   3.704  -2.884  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.060   2.876  -1.853  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.573   2.387  -0.707  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.761   2.321   1.960  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.507   1.879   3.020  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.722   2.525   3.252  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.521   2.121   4.318  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.700   2.778   4.508  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.127   1.083   5.157  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.912   0.444   4.920  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.575  -0.568   5.779  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.101   0.839   3.849  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.818   0.184   3.572  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.412  -0.705   4.315  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.499  -1.166   0.485  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.467  -1.706  -0.856  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.699  -0.690  -1.841  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.089  -0.395  -1.878  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.420   0.601  -2.856  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.970   0.217  -4.268  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.750  -0.889  -4.742  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.495  -0.183  -4.274  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.150  -0.714  -5.564  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.212  -1.228  -3.194  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.798  -1.492  -3.172  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.145  -2.211   1.396  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.406  -2.652   0.860  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.237  -3.429   1.579  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.853  -4.335   2.499  0.00  0.00           O+0
HETATM   41  H   UNK     0       0.273  -4.616   1.274  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.257  -4.862   2.955  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.081  -3.757   2.577  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.980  -2.492   3.074  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.565  -0.324   0.138  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.027   2.627   1.488  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.140   3.480  -0.544  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.407   3.930  -3.569  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.498   2.940  -2.782  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.616   2.080  -0.772  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.045   3.339   2.610  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.149   2.399   5.283  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.742   0.762   5.991  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.695  -0.921   5.509  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.129  -0.266   0.507  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.125   0.205  -1.573  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.972   1.552  -2.550  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.509   0.718  -2.828  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.148   1.043  -4.965  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.288  -1.200  -5.547  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.863   0.700  -4.116  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.271  -1.128  -5.443  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.703  -2.178  -3.440  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.665  -2.131  -2.443  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.367  -1.772   2.376  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.343  -2.552  -0.113  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.134  -3.960   0.625  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.796  -4.367   2.238  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3   39    1   44                                             
CONECT    3    4    2                                                       
CONECT    4   26    3    5   45                                             
CONECT    5    4    6                                                       
CONECT    6   24    7    5                                                  
CONECT    7    6   15    8                                                  
CONECT    8    9   14    7                                                  
CONECT    9    8   10   46                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   48                                                       
CONECT   13   11   14   49                                                  
CONECT   14   13    8   50                                                  
CONECT   15   16    7                                                       
CONECT   16   17   23   15                                                  
CONECT   17   16   18   51                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18   52                                                       
CONECT   20   18   21   53                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   54                                                       
CONECT   23   21   16   24                                                  
CONECT   24   23    6   25                                                  
CONECT   25   24                                                            
CONECT   26   37    4   27   55                                             
CONECT   27   28   26                                                       
CONECT   28   35   29   27   56                                             
CONECT   29   30   28                                                       
CONECT   30   31   29   57   58                                             
CONECT   31   33   30   32   59                                             
CONECT   32   31   60                                                       
CONECT   33   35   31   34   61                                             
CONECT   34   33   62                                                       
CONECT   35   36   28   33   63                                             
CONECT   36   35   64                                                       
CONECT   37   26   38   39   65                                             
CONECT   38   37   66                                                       
CONECT   39    2   37   40   67                                             
CONECT   40   39   68                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   17                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   26                                                            
CONECT   56   28                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₄

Average Mass

564.4960 Da

Monoisotopic Mass

564.14791 Da

IUPAC Name

3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C26H28O14/c1-9-17(31)20(34)24(40-25-21(35)18(32)14(30)8-36-25)26(37-9)39-23-19(33)16-13(29)6-12(28)7-15(16)38-22(23)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,14+,17-,18+,20+,21-,24+,25+,26-/m1/s1

InChI Key

HLPYRSVVUHDPSQ-BNKGGJMYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ceanothus papillosus	Plant	KNApSAcK
Kalanchoe pinnata	JEOL database	Muzitano, M. F., et al, Phytochemistry 67, 2071 (2006)
Moghania faginea	-	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	0.39	ALOGPS
logP	0.065	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.2 m³·mol⁻¹	ChemAxon
Polarizability	53.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Muzitano, M. F., et al. (2006). Muzitano, M. F., et al, Phytochemistry 67, 2071 (2006). Phytochem..

Showing NP-Card for kapinnatoside (NP0030097)

MOL for NP0030097 (kapinnatoside)

3D MOL for NP0030097 (kapinnatoside)

3D SDF for NP0030097 (kapinnatoside)

3D-SDF for NP0030097 (kapinnatoside)

PDB for NP0030097 (kapinnatoside)

3D PDB for NP0030097 (kapinnatoside)

SMILES for NP0030097 (kapinnatoside)

INCHI for NP0030097 (kapinnatoside)

Structure for NP0030097 (kapinnatoside)

3D Structure for NP0030097 (kapinnatoside)