NP-MRD: Showing NP-Card for Blepharocalyxin C (NP0025599)

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Record Information

Version

1.0

Created at

2021-06-19 17:40:44 UTC

Updated at

2021-06-29 23:50:39 UTC

NP-MRD ID

NP0025599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Blepharocalyxin C

Provided By

JEOL Database JEOL Logo

Description

Blepharocalyxin C is found in Alpinia blepharocalyx and Alpinia roxburghii. It was first documented in 2004 (PMID: 15058975). Based on a literature review very few articles have been published on Blepharocalyxin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119403D          

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M  END

     RDKit          3D

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 11 55  1  0
M  END


  Mrv1652306192119403D          

 87 91  0  0  0  0            999 V2000
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 11 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])[C@]([H])(C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]2([H])[C@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C([H])([H])[C@]2([H])O[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O7/c39-30-13-2-25(3-14-30)1-10-29(23-34(43)19-8-26-4-15-31(40)16-5-26)37-36(44)24-35(22-9-27-6-17-32(41)18-7-27)45-38(37)28-11-20-33(42)21-12-28/h1-7,10-18,20-21,29,34-44H,8-9,19,22-24H2/b10-1+/t29-,34+,35+,36+,37+,38-/m1/s1

> <INCHI_KEY>
OCGXHNIZNJTINO-XKXZSYDMSA-N

> <FORMULA>
C38H42O7

> <MOLECULAR_WEIGHT>
610.747

> <EXACT_MASS>
610.293053692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.41521057152403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,6S)-3-[(1E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
7.010049058000001

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.647322018028976

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.136892333011073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.697998872424196

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
176.73009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6S)-3-[(1E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
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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  O   UNK     0       3.818  -6.460  -3.166  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.314  -5.206  -2.986  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.147  -4.097  -2.894  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.585  -2.830  -2.710  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.196  -2.672  -2.606  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.642  -1.321  -2.442  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.617  -1.038  -1.622  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.042   0.315  -1.374  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.132   1.368  -2.497  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.963   1.321  -3.582  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.720   2.387  -4.507  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.067   0.004  -4.358  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.260  -0.028  -5.329  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.595   0.036  -4.623  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.038  -1.034  -3.832  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.235  -0.942  -3.119  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.994   0.220  -3.205  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.141   0.369  -2.479  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.586   1.281  -4.003  0.00  0.00           C+0
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HETATM   21  C   UNK     0       0.336   0.811   0.062  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.836   1.127   0.252  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.261   2.157  -0.638  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.116   1.565   1.690  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.173   2.695   2.109  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.385   3.167   3.558  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.721   2.333   4.663  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.336   0.979   4.907  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.596  -0.188   4.663  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.160  -1.447   4.880  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.466  -1.539   5.348  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.058  -2.747   5.571  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.212  -0.395   5.606  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.648   0.863   5.390  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.187   2.297   1.935  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.507   2.014   0.562  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.003   1.752   0.509  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.803   2.433  -0.422  0.00  0.00           C+0
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HETATM   40  C   UNK     0      -4.732   1.171   0.275  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.049   0.832   0.157  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.969   0.511   1.230  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.608   0.799   1.345  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.375  -3.803  -2.718  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.935  -5.069  -2.903  0.00  0.00           C+0
HETATM   46  H   UNK     0       4.787  -6.404  -3.204  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.226  -4.194  -2.962  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.242  -1.966  -2.638  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.142  -0.546  -3.014  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.179  -1.847  -1.036  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.114   0.078  -1.344  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.093   2.380  -2.079  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.119   1.318  -2.967  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.918   1.544  -3.099  0.00  0.00           H+0
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HETATM   61  H   UNK     0      -5.541  -1.771  -2.489  0.00  0.00           H+0
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HETATM   64  H   UNK     0      -4.058   2.037  -5.310  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.128  -0.025   0.749  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.440   0.240   0.032  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.228   2.238  -0.547  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.977   0.689   2.327  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.156   1.896   1.792  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.363   3.565   1.466  0.00  0.00           H+0
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HETATM   72  H   UNK     0       2.455   3.303   3.754  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.784   2.893   5.605  0.00  0.00           H+0
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HETATM   75  H   UNK     0      -0.425  -0.118   4.293  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.569  -2.334   4.678  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.413  -3.445   5.376  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.229  -0.482   5.978  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.237   1.752   5.603  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.288   2.920  -0.015  0.00  0.00           H+0
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HETATM   82  H   UNK     0      -4.756   2.668  -1.284  0.00  0.00           H+0
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HETATM   85  H   UNK     0      -2.014   0.274   2.089  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.293  -3.709  -2.673  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.295  -5.943  -2.986  0.00  0.00           H+0
CONECT    1    2   46                                                       
CONECT    2    3   45    1                                                  
CONECT    3    4    2   47                                                  
CONECT    4    5    3   48                                                  
CONECT    5    6    4   44                                                  
CONECT    6    7    5   49                                                  
CONECT    7    8    6   50                                                  
CONECT    8   21    9    7   51                                             
CONECT    9    8   10   52   53                                             
CONECT   10    9   12   11   54                                             
CONECT   11   10   55                                                       
CONECT   12   10   13   56   57                                             
CONECT   13   12   14   58   59                                             
CONECT   14   13   15   20                                                  
CONECT   15   14   16   60                                                  
CONECT   16   15   17   61                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   62                                                       
CONECT   19   17   20   63                                                  
CONECT   20   19   14   64                                                  
CONECT   21   36   65    8   22                                             
CONECT   22   23   24   21   66                                             
CONECT   23   22   67                                                       
CONECT   24   25   22   68   69                                             
CONECT   25   26   24   35   70                                             
CONECT   26   25   27   71   72                                             
CONECT   27   26   28   73   74                                             
CONECT   28   34   27   29                                                  
CONECT   29   30   28   75                                                  
CONECT   30   29   31   76                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31   77                                                       
CONECT   33   31   34   78                                                  
CONECT   34   33   28   79                                                  
CONECT   35   36   25                                                       
CONECT   36   21   35   37   80                                             
CONECT   37   38   43   36                                                  
CONECT   38   37   39   81                                                  
CONECT   39   38   40   82                                                  
CONECT   40   39   42   41                                                  
CONECT   41   40   83                                                       
CONECT   42   40   43   84                                                  
CONECT   43   42   37   85                                                  
CONECT   44   45    5   86                                                  
CONECT   45    2   44   87                                                  
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂O₇

Average Mass

610.7470 Da

Monoisotopic Mass

610.29305 Da

IUPAC Name

(2S,3S,4S,6S)-3-[(1E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol

Traditional Name

(2S,3S,4S,6S)-3-[(1E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])[C@]([H])(C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]2([H])[C@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C([H])([H])[C@]2([H])O[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C38H42O7/c39-30-13-2-25(3-14-30)1-10-29(23-34(43)19-8-26-4-15-31(40)16-5-26)37-36(44)24-35(22-9-27-6-17-32(41)18-7-27)45-38(37)28-11-20-33(42)21-12-28/h1-7,10-18,20-21,29,34-44H,8-9,19,22-24H2/b10-1+/t29-,34+,35+,36+,37+,38-/m1/s1

InChI Key

OCGXHNIZNJTINO-XKXZSYDMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Alpinia blepharocalyx	JEOL database	Ali, M. S., et al, J. Nat. Prod. 64, 491 (2001)
Alpinia roxburghii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Fatty alcohol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Oxane
Benzenoid
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.05	ALOGPS
logP	7.01	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	130.61 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.73 m³·mol⁻¹	ChemAxon
Polarizability	66.42 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9976542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11801874

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cakir SP, Mead KT: Stereoselective approach to C-aryl pyranoside synthesis which addresses the problem of C7-substitution in blepharocalyxin E. J Org Chem. 2004 Mar 19;69(6):2203-5. doi: 10.1021/jo0355909. [PubMed:15058975 ]
Ali, M. S., et al. (2001). Ali, M. S., et al, J. Nat. Prod. 64, 491 (2001). J. Nat. Prod..

Showing NP-Card for Blepharocalyxin C (NP0025599)

MOL for NP0025599 (Blepharocalyxin C)

3D MOL for NP0025599 (Blepharocalyxin C)

3D SDF for NP0025599 (Blepharocalyxin C)

3D-SDF for NP0025599 (Blepharocalyxin C)

PDB for NP0025599 (Blepharocalyxin C)

3D PDB for NP0025599 (Blepharocalyxin C)

SMILES for NP0025599 (Blepharocalyxin C)

INCHI for NP0025599 (Blepharocalyxin C)

Structure for NP0025599 (Blepharocalyxin C)

3D Structure for NP0025599 (Blepharocalyxin C)