NP-MRD: Showing NP-Card for 6''-O-isobutyrylpatulitrin. (NP0029033)

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Record Information

Version

1.0

Created at

2021-06-19 20:45:35 UTC

Updated at

2021-06-29 23:56:09 UTC

NP-MRD ID

NP0029033

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6''-O-isobutyrylpatulitrin.

Provided By

JEOL Database JEOL Logo

Description

6''-O-isobutyrylpatulitrin. is found in Buphthalmum salicifolium and Inula britannica. It was first documented in 2000 (Park, E. J., et al.). Based on a literature review very few articles have been published on CHEMBL474462.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122453D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192122453D          

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M  END
> <DATABASE_ID>
NP0029033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C1=C(O[H])C(=O)C2=C(O[H])C(OC([H])([H])[H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c1-9(2)25(35)37-8-15-17(29)20(32)22(34)26(40-15)39-14-7-13-16(19(31)24(14)36-3)18(30)21(33)23(38-13)10-4-5-11(27)12(28)6-10/h4-7,9,15,17,20,22,26-29,31-34H,8H2,1-3H3/t15-,17-,20+,22-,26-/m1/s1

> <INCHI_KEY>
AIDVHFDSVRUDAJ-BUEDXGQVSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.496

> <EXACT_MASS>
564.147905582

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.00559928309738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.4152076406666665

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.513533999368388

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.578547480921652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030240889684

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
133.82269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
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  1 42  1  0
  1 43  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       1.412  -4.796   1.601  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.459  -3.785   1.294  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.935  -2.504   1.161  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.006  -1.499   1.443  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.266  -1.860   1.859  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.219  -1.639   0.804  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.681  -0.288   0.833  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.598  -0.003  -0.235  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.896   1.500  -0.213  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.649   2.196  -0.424  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.714   3.549  -0.280  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.742   4.174  -0.058  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.323   4.153  -0.393  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.362   5.656  -0.123  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.722   3.875  -1.768  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.864  -0.849  -0.059  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.773  -0.643  -1.141  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.486  -2.334   0.004  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.661  -3.105   0.304  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.397  -2.596   1.048  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.996  -3.973   0.951  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.318  -0.145   1.345  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.579   0.224   0.897  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.814   1.567   0.768  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.030   1.994   0.253  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.103   3.465   0.114  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.620   4.076  -1.044  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.640   5.469  -1.181  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.131   6.257  -0.159  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.116   7.621  -0.233  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.608   5.665   0.986  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.097   6.445   1.984  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.588   4.284   1.131  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.035   1.159  -0.071  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.265   1.567  -0.552  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.827  -0.298   0.101  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.727  -1.090  -0.174  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.520  -0.753   0.587  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.209  -2.121   0.717  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.129  -3.080   0.373  0.00  0.00           O+0
HETATM   41  H   UNK     0       0.867  -5.639   2.037  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.145  -4.463   2.344  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.894  -5.159   0.689  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.760  -1.866  -0.171  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.105  -0.232  -1.190  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.301   1.788   0.765  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.596   1.774  -1.009  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.701   3.687   0.381  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.358   6.089  -0.173  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.993   6.176  -0.853  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.769   5.862   0.873  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.606   2.800  -1.939  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.362   4.268  -2.566  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.267   4.335  -1.864  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.386  -0.569   0.865  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.464  -1.329  -1.029  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.156  -2.679  -0.984  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.332  -4.009   0.489  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.803  -2.460   2.057  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.155  -4.049   1.448  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.416   0.616   1.598  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.010   3.467  -1.857  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.050   5.908  -2.085  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.528   7.884  -1.075  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.220   7.362   1.667  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.169   3.856   2.039  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.791   0.746  -0.654  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.962  -2.645   0.087  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   39                                                  
CONECT    4   22    5    3                                                  
CONECT    5    4    6                                                       
CONECT    6   20    7    5   44                                             
CONECT    7    8    6                                                       
CONECT    8   16    7    9   45                                             
CONECT    9   10    8   46   47                                             
CONECT   10   11    9                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   14   15   11   48                                             
CONECT   14   13   49   50   51                                             
CONECT   15   13   52   53   54                                             
CONECT   16   18    8   17   55                                             
CONECT   17   16   56                                                       
CONECT   18   20   16   19   57                                             
CONECT   19   18   58                                                       
CONECT   20    6   18   21   59                                             
CONECT   21   20   60                                                       
CONECT   22   23    4   61                                                  
CONECT   23   22   38   24                                                  
CONECT   24   23   25                                                       
CONECT   25   34   24   26                                                  
CONECT   26   33   27   25                                                  
CONECT   27   28   26   62                                                  
CONECT   28   29   27   63                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   64                                                       
CONECT   31   33   29   32                                                  
CONECT   32   31   65                                                       
CONECT   33   26   31   66                                                  
CONECT   34   36   25   35                                                  
CONECT   35   34   67                                                       
CONECT   36   38   34   37                                                  
CONECT   37   36                                                            
CONECT   38   23   36   39                                                  
CONECT   39   40    3   38                                                  
CONECT   40   39   68                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   30                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   35                                                            
CONECT   68   40                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

RDKit          3D

68 71  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

[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C1=C(O[H])C(=O)C2=C(O[H])C(OC([H])([H])[H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C26H28O14/c1-9(2)25(35)37-8-15-17(29)20(32)22(34)26(40-15)39-14-7-13-16(19(31)24(14)36-3)18(30)21(33)23(38-13)10-4-5-11(27)12(28)6-10/h4-7,9,15,17,20,22,26-29,31-34H,8H2,1-3H3/t15-,17-,20+,22-,26-/m1/s1

InChI Key

AIDVHFDSVRUDAJ-BUEDXGQVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Buphthalmum salicifolium	Plant	KNApSAcK
Pentanema britannicum	JEOL database	Park, E. J., et al, J. Nat. Prod. 63, 34 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
6-methoxyflavonoid-skeleton
3-hydroxyflavone
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Catechol
Alkyl aryl ether
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monosaccharide
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Polyol
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.89	ALOGPS
logP	1.42	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.58	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	133.82 m³·mol⁻¹	ChemAxon
Polarizability	55.01 Å³	ChemAxon
Number of Rings	4	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

8252132

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10076594

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Park, E. J., et al. (2000). Park, E. J., et al, J. Nat. Prod. 63, 34 (2000). J. Nat. Prod..

Showing NP-Card for 6''-O-isobutyrylpatulitrin. (NP0029033)

MOL for NP0029033 ( 6''-O-isobutyrylpatulitrin.)

3D MOL for NP0029033 ( 6''-O-isobutyrylpatulitrin.)

3D SDF for NP0029033 ( 6''-O-isobutyrylpatulitrin.)

3D-SDF for NP0029033 ( 6''-O-isobutyrylpatulitrin.)

PDB for NP0029033 ( 6''-O-isobutyrylpatulitrin.)

3D PDB for NP0029033 ( 6''-O-isobutyrylpatulitrin.)

SMILES for NP0029033 ( 6''-O-isobutyrylpatulitrin.)

INCHI for NP0029033 ( 6''-O-isobutyrylpatulitrin.)

Structure for NP0029033 ( 6''-O-isobutyrylpatulitrin.)

3D Structure for NP0029033 ( 6''-O-isobutyrylpatulitrin.)