NP-MRD: Showing NP-Card for pterogynoside (NP0037200)

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Record Information

Version

2.0

Created at

2021-06-20 20:10:43 UTC

Updated at

2021-06-30 00:09:15 UTC

NP-MRD ID

NP0037200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pterogynoside

Provided By

JEOL Database JEOL Logo

Description

pterogynoside is found in Piper umbellatum and Pterogyne nitens. pterogynoside was first documented in 2008 (Regasini, L. O., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122103D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202122103D          

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M  END
> <DATABASE_ID>
NP0037200

> <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])(OC(=O)C3=C([H])C(O[H])=C(OC([H])([H])[H])C(O[H])=C3[H])[C@]2([H])O[H])C(=O)C2=C(O1)C([H])=C(O[H])C([H])=C2O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O14/c1-11-21(35)26(42-28(38)13-7-17(33)25(39-2)18(34)8-13)23(37)29(40-11)43-27-22(36)20-16(32)9-15(31)10-19(20)41-24(27)12-3-5-14(30)6-4-12/h3-11,21,23,26,29-35,37H,1-2H3/t11-,21-,23+,26+,29-/m1/s1

> <INCHI_KEY>
AYSKZHKNQWJAPA-YRQPNDLHSA-N

> <FORMULA>
C29H26O14

> <MOLECULAR_WEIGHT>
598.513

> <EXACT_MASS>
598.132255517

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.85943260865111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 3,5-dihydroxy-4-methoxybenzoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.936137932

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8575870044125145

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371944589970355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627270388190528

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
145.99790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 3,5-dihydroxy-4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.193  -9.149   0.649  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.867  -8.638   0.625  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.692  -7.312   0.325  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.344  -6.922   0.311  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.361  -7.838   0.582  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.946  -5.620   0.028  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.919  -4.660  -0.251  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.576  -3.248  -0.558  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.410  -2.368  -0.717  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.237  -3.074  -0.657  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.218  -1.720  -0.934  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.665  -1.629  -0.439  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.444  -2.698  -1.003  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.272  -0.265  -0.814  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.602   0.766  -0.071  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.466   1.782   0.301  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.360   3.043  -0.160  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.328   3.439  -1.132  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.036   3.361  -0.812  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.007   3.734  -1.745  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.611   4.191  -2.997  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.523   4.561  -3.940  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.735   4.287  -3.328  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.705   3.913  -2.396  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.203   4.085   0.189  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.202   3.846   1.096  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.034   4.918   1.419  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.063   4.735   2.339  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.853   5.808   2.626  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.274   3.499   2.943  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.439   2.432   2.616  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.692   1.242   3.243  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.403   2.604   1.690  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.509   1.501   1.322  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.630   0.397   1.849  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.176  -0.027  -2.225  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.841  -0.065  -2.733  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.922   0.210  -4.232  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.139  -1.405  -2.442  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.213  -1.337  -2.918  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.274  -5.024  -0.241  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.658  -6.341   0.045  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.992  -6.640   0.041  0.00  0.00           O+0
HETATM   44  H   UNK     0       4.668  -9.070  -0.334  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.130 -10.215   0.892  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.788  -8.674   1.435  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.837  -8.677   0.748  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.113  -5.381   0.035  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.402  -1.013  -0.367  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.685  -1.765   0.649  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.951  -3.522  -0.833  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.346  -0.302  -0.596  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.350   3.005   0.167  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.057   3.661  -1.478  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.415   4.411  -3.586  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.030   4.646  -4.310  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.756   3.985  -2.668  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.883   5.891   0.959  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.528   5.539   3.272  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.073   3.347   3.662  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.032   0.582   2.932  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.263   0.752  -2.287  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.496  -0.572  -4.742  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.445   1.155  -4.419  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.071   0.270  -4.689  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.624  -2.217  -2.998  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.830  -1.450  -2.167  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.026  -4.268  -0.459  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.506  -5.848  -0.189  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    4   42    2                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   47                                                       
CONECT    6    7    4   48                                                  
CONECT    7   41    6    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   39   12   10   49                                             
CONECT   12   11   14   13   50                                             
CONECT   13   12   51                                                       
CONECT   14   12   36   15   52                                             
CONECT   15   14   16                                                       
CONECT   16   34   17   15                                                  
CONECT   17   25   16   18                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   53                                                  
CONECT   20   19   21   54                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   55                                                       
CONECT   23   21   24   56                                                  
CONECT   24   23   18   57                                                  
CONECT   25   17   26                                                       
CONECT   26   33   27   25                                                  
CONECT   27   26   28   58                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28   59                                                       
CONECT   30   28   31   60                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31   61                                                       
CONECT   33   34   26   31                                                  
CONECT   34   33   16   35                                                  
CONECT   35   34                                                            
CONECT   36   14   37                                                       
CONECT   37   36   39   38   62                                             
CONECT   38   37   63   64   65                                             
CONECT   39   11   37   40   66                                             
CONECT   40   39   67                                                       
CONECT   41   42    7   68                                                  
CONECT   42   41    3   43                                                  
CONECT   43   42   69                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   27                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   32                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   38                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69   43                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  146    0
END

RDKit          3D

69 73  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₆O₁₄

Average Mass

598.5130 Da

Monoisotopic Mass

598.13226 Da

IUPAC Name

(2R,3S,4S,5R,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 3,5-dihydroxy-4-methoxybenzoate

Traditional Name

(2R,3S,4S,5R,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 3,5-dihydroxy-4-methoxybenzoate

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])(OC(=O)C3=C([H])C(O[H])=C(OC([H])([H])[H])C(O[H])=C3[H])[C@]2([H])O[H])C(=O)C2=C(O1)C([H])=C(O[H])C([H])=C2O[H]

InChI Identifier

InChI=1S/C29H26O14/c1-11-21(35)26(42-28(38)13-7-17(33)25(39-2)18(34)8-13)23(37)29(40-11)43-27-22(36)20-16(32)9-15(31)10-19(20)41-24(27)12-3-5-14(30)6-4-12/h3-11,21,23,26,29-35,37H,1-2H3/t11-,21-,23+,26+,29-/m1/s1

InChI Key

AYSKZHKNQWJAPA-YRQPNDLHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Piper umbellatum	Plant	KNApSAcK
Pterogyne nitens	JEOL database	Regasini, L. O., et al, Phytochem. 69, 1739 (2008)

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	3.28	ALOGPS
logP	2.94	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146 m³·mol⁻¹	ChemAxon
Polarizability	58.86 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	Yes	ChemAxon

External Links

Not Available

References

General References

Regasini, L. O., et al. (2008). Regasini, L. O., et al, Phytochem. 69, 1739 (2008). Phytochem..

Showing NP-Card for pterogynoside (NP0037200)

MOL for NP0037200 (pterogynoside)

3D MOL for NP0037200 (pterogynoside)

3D SDF for NP0037200 (pterogynoside)

3D-SDF for NP0037200 (pterogynoside)

PDB for NP0037200 (pterogynoside)

3D PDB for NP0037200 (pterogynoside)

SMILES for NP0037200 (pterogynoside)

INCHI for NP0037200 (pterogynoside)

Structure for NP0037200 (pterogynoside)

3D Structure for NP0037200 (pterogynoside)