NP-MRD: Showing NP-Card for manglieside D (NP0037545)

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Record Information

Version

2.0

Created at

2021-06-20 20:26:43 UTC

Updated at

2021-06-30 00:09:48 UTC

NP-MRD ID

NP0037545

Secondary Accession Numbers

None

Natural Product Identification

Common Name

manglieside D

Provided By

JEOL Database JEOL Logo

Description

manglieside D is found in Manglietia phuthoensis. manglieside D was first documented in 2008 (Kiem, P. V.,et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122263D          

 71 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122263D          

 71 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0037545

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[C@]([H])(C1=C([H])C(\C([H])=C(/[H])C([H])([H])O[H])=C([H])C(OC([H])([H])[H])=C1O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O11/c1-34-18-8-15(7-17(30)11-18)6-16(12-28)19-9-14(4-3-5-27)10-20(35-2)25(19)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-4,7-11,16,21-24,26-33H,5-6,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1

> <INCHI_KEY>
REANNYKUXJMZAD-RUBGFCLFSA-N

> <FORMULA>
C26H34O11

> <MOLECULAR_WEIGHT>
522.547

> <EXACT_MASS>
522.210111915

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.814366213775635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(3-hydroxy-5-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.08992735566666732

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200368923950572

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.561594790788918

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526375400246592

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
132.9636

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(3-hydroxy-5-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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   -4.8247   -0.0357    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    1.3296    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -0.7711    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    4.4703    3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 21 22  1  0
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 13 10  1  0
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 23 59  1  0
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      -1.117   5.534   6.037  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.310   5.219   4.909  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.552   4.165   5.045  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.733   3.396   6.193  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.647   2.346   6.181  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.782   1.612   7.324  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.396   2.051   5.044  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.228   2.819   3.886  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.006   2.507   2.628  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.215   1.640   1.620  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.927   1.588   0.256  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.659   2.765  -0.508  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.965   0.223   2.124  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.041  -0.623   2.448  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.828  -1.919   2.938  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.943  -2.821   3.259  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.081  -2.434   3.861  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.242  -3.315   4.208  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.932  -4.687   4.030  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.516  -2.391   3.080  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.427  -1.578   2.757  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.890  -1.940   2.886  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.165  -3.237   3.404  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.662  -0.285   2.258  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.407   0.527   1.967  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.939   0.266   0.652  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.449   1.250  -0.268  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.982   1.094  -1.595  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.339   2.145  -2.510  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.062   1.906  -2.645  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.508   1.257  -1.574  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.078   1.041  -2.867  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.118   0.256  -0.595  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.533   0.490  -0.504  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.473   0.374   0.782  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.035  -0.654   1.617  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.298   3.870   3.898  0.00  0.00           C+0
HETATM   38  H   UNK     0      -0.502   5.841   6.889  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.771   4.696   6.302  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.756   6.380   5.766  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.179   3.582   7.106  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.397   0.881   7.149  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.101   1.226   5.048  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.280   3.463   2.160  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.961   2.038   2.896  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.258   2.151   1.464  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.564   0.744  -0.341  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.012   1.474   0.359  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.128   3.507  -0.089  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.060  -0.270   2.308  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.801  -3.863   2.976  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.217  -1.391   4.138  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.534  -3.161   5.252  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.099  -3.068   3.574  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.250  -4.905   4.687  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.369  -3.398   3.457  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.776  -3.346   4.422  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.252  -3.355   3.449  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.773  -4.016   2.742  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.661  -0.738   0.300  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.698   0.100  -1.967  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.770   2.110  -3.515  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.468   3.156  -2.109  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.480   2.202  -1.807  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.779   2.275  -1.266  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.043   0.986  -2.715  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.014  -0.766  -0.981  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.825  -0.036   0.270  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.749   1.330   1.244  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.404  -0.771   2.360  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.141   4.470   3.004  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1                                                       
CONECT    3    4   37    2                                                  
CONECT    4    5    3   41                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   42                                                       
CONECT    7    8    5   43                                                  
CONECT    8    9    7   37                                                  
CONECT    9   10    8   44   45                                             
CONECT   10   13    9   11   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   11   49                                                       
CONECT   13   10   24   14                                                  
CONECT   14   13   15   50                                                  
CONECT   15   16   14   20                                                  
CONECT   16   15   17   51                                                  
CONECT   17   16   18   52                                                  
CONECT   18   17   19   53   54                                             
CONECT   19   18   55                                                       
CONECT   20   15   21   56                                                  
CONECT   21   22   24   20                                                  
CONECT   22   21   23                                                       
CONECT   23   22   57   58   59                                             
CONECT   24   25   21   13                                                  
CONECT   25   24   26                                                       
CONECT   26   35   27   25   60                                             
CONECT   27   28   26                                                       
CONECT   28   31   27   29   61                                             
CONECT   29   30   28   62   63                                             
CONECT   30   29   64                                                       
CONECT   31   33   28   32   65                                             
CONECT   32   31   66                                                       
CONECT   33   35   31   34   67                                             
CONECT   34   33   68                                                       
CONECT   35   36   26   33   69                                             
CONECT   36   35   70                                                       
CONECT   37    3    8   71                                                  
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    4                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
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    3.0064    2.5073    2.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    1.6397    1.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6594    2.7648   -0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₁₁

Average Mass

522.5470 Da

Monoisotopic Mass

522.21011 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(3-hydroxy-5-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(3-hydroxy-5-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[C@]([H])(C1=C([H])C(\C([H])=C(/[H])C([H])([H])O[H])=C([H])C(OC([H])([H])[H])=C1O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C26H34O11/c1-34-18-8-15(7-17(30)11-18)6-16(12-28)19-9-14(4-3-5-27)10-20(35-2)25(19)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-4,7-11,16,21-24,26-33H,5-6,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1

InChI Key

REANNYKUXJMZAD-RUBGFCLFSA-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
Manglietia phuthoensis	JEOL database	Kiem, P. V.,et al, Chem. Pharm. Bull. 56, 1270 (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	0.58	ALOGPS
logP	0.09	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	132.96 m³·mol⁻¹	ChemAxon
Polarizability	53.81 Å³	ChemAxon
Number of Rings	3	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

Kiem, P. V.,et al. (2008). Kiem, P. V.,et al, Chem. Pharm. Bull. 56, 1270 (2008). Chem. Pharm. Bull..

Showing NP-Card for manglieside D (NP0037545)

MOL for NP0037545 (manglieside D)

3D MOL for NP0037545 (manglieside D)

3D SDF for NP0037545 (manglieside D)

3D-SDF for NP0037545 (manglieside D)

PDB for NP0037545 (manglieside D)

3D PDB for NP0037545 (manglieside D)

SMILES for NP0037545 (manglieside D)

INCHI for NP0037545 (manglieside D)

Structure for NP0037545 (manglieside D)

3D Structure for NP0037545 (manglieside D)