NP-MRD: Showing NP-Card for bletistroside N (NP0351109)

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Record Information

Version

2.0

Created at

2025-06-03 09:45:16 UTC

Updated at

2025-07-30 22:21:40 UTC

NP-MRD ID

NP0351109

Natural Product DOI

https://doi.org/10.57994/4098

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bletistroside N

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03162312092D          

 44 46  0  0  1  0            999 V2000
   -6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6144   -5.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429   -5.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560   -6.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1879   -6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 18 19  1  6  0  0  0
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 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 37 34  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 32  1  0  0  0  0
 41 42  1  1  0  0  0
 30 43  1  0  0  0  0
 43 44  2  0  0  0  0
 27 44  1  0  0  0  0
M  END


  Mrv2104 03162312092D          

 44 46  0  0  1  0            999 V2000
   -6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6144   -5.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429   -5.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560   -6.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1879   -6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  1  0  0  0
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 18  9  1  0  0  0  0
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  3 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 39 40  1  1  0  0  0
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 41 32  1  0  0  0  0
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 30 43  1  0  0  0  0
 43 44  2  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@@](CC(C)C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O16/c1-13(2)8-28(9-18(31)39-3,44-26-24(37)22(35)20(33)17(11-30)43-26)27(38)40-12-14-4-6-15(7-5-14)41-25-23(36)21(34)19(32)16(10-29)42-25/h4-7,13,16-17,19-26,29-30,32-37H,8-12H2,1-3H3/t16-,17-,19-,20-,21-,22-,23-,24-,25-,26+,28-/m1/s1

> <INCHI_KEY>
DIMOACQEVYKAND-SZJWTIATSA-N

> <FORMULA>
C28H42O16

> <MOLECULAR_WEIGHT>
634.628

> <EXACT_MASS>
634.247285272

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.20010300009469

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl 1-(4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2R)-2-(2-methylpropyl)-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanedioate

> <JCHEM_LOGP>
-1.7529732170000023

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.425440493364937

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.903675496422274

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083881213501

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
143.9515

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl 1-(4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2R)-2-(2-methylpropyl)-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-23         0                                  
HETATM    1  O   UNK     0     -12.003  -8.470   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.480  -9.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.160 -11.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.304 -12.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.684 -12.471   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -12.003 -13.090   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.002 -15.400   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.566  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.026  -7.136   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.256  -5.803   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.716  -5.803   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.256  -8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.003   0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -14.670   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.338   0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -18.672   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -16.004   3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -17.338   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -14.670   5.390   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    8   20                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   44                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   30   44                                                       
CONECT   44   43   27                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₁₆

Average Mass

634.6280 Da

Monoisotopic Mass

634.24729 Da

IUPAC Name

4-methyl 1-(4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2R)-2-(2-methylpropyl)-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanedioate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@](CC(C)C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C28H42O16/c1-13(2)8-28(9-18(31)39-3,44-26-24(37)22(35)20(33)17(11-30)43-26)27(38)40-12-14-4-6-15(7-5-14)41-25-23(36)21(34)19(32)16(10-29)42-25/h4-7,13,16-17,19-26,29-30,32-37H,8-12H2,1-3H3/t16-,17-,19-,20-,21-,22-,23-,24-,25-,26+,28-/m1/s1

InChI Key

DIMOACQEVYKAND-SZJWTIATSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bletilla striata		Not Available

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	-1.8	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	143.95 m³·mol⁻¹	ChemAxon
Polarizability	63.2 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for bletistroside N (NP0351109)

MOL for NP0351109 (bletistroside N)

3D MOL for NP0351109 (bletistroside N)

3D SDF for NP0351109 (bletistroside N)

3D-SDF for NP0351109 (bletistroside N)

PDB for NP0351109 (bletistroside N)

3D PDB for NP0351109 (bletistroside N)

SMILES for NP0351109 (bletistroside N)

INCHI for NP0351109 (bletistroside N)

Structure for NP0351109 (bletistroside N)

3D Structure for NP0351109 (bletistroside N)