NP-MRD: Showing NP-Card for bletistroside O (NP0351110)

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Record Information

Version

2.0

Created at

2025-06-03 09:49:17 UTC

Updated at

2025-07-30 22:21:48 UTC

NP-MRD ID

NP0351110

Natural Product DOI

https://doi.org/10.57994/4099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bletistroside O

Description

Based on a literature review very few articles have been published on bletistroside O.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03162312132D          

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M  END


  Mrv2104 03162312132D          

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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 37 46  2  0  0  0  0
 47 34  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 32  1  0  0  0  0
 51 52  1  1  0  0  0
 30 53  1  0  0  0  0
 53 54  2  0  0  0  0
 27 54  1  0  0  0  0
 24 55  2  0  0  0  0
  2 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 65 64  1  0  0  0  0
 65 66  1  6  0  0  0
 66 67  1  0  0  0  0
 68 65  1  0  0  0  0
 68 69  1  1  0  0  0
 68 70  1  0  0  0  0
 70 71  1  1  0  0  0
 70 72  1  0  0  0  0
 72 63  1  0  0  0  0
 72 73  1  1  0  0  0
 61 74  1  0  0  0  0
 74 75  2  0  0  0  0
 58 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(CC(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1)(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)C(O)[C@H]1O)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=CC=C3)[C@@H](O)[C@@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C51H64O24/c1-26(2)19-51(75-49-46(64)43(61)39(57)34(74-49)24-66-27(3)53,20-37(55)67-22-29-9-14-31(15-10-29)70-47-44(62)41(59)38(56)33(21-52)72-47)50(65)69-23-30-11-16-32(17-12-30)71-48-45(63)42(60)40(58)35(73-48)25-68-36(54)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52,56-64H,19-25H2,1-3H3/b18-13+/t33-,34?,35-,38-,39?,40-,41-,42-,43?,44-,45-,46?,47-,48-,49?,51?/m1/s1

> <INCHI_KEY>
UDBALPKISNVZTI-VNHAOPPHSA-N

> <FORMULA>
C51H64O24

> <MOLECULAR_WEIGHT>
1061.049

> <EXACT_MASS>
1060.378752941

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
107.01943387393331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.8748826136666653

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.193791002674125

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.748522017475938

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649085612601158

> <JCHEM_POLAR_SURFACE_AREA>
362.88000000000005

> <JCHEM_REFRACTIVITY>
251.40859999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 1-(4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)methyl 2-{[(2S,3R,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)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      -8.757  -5.851   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.986  -4.278   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.453  -4.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.060  -4.962   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.304  -4.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.457  -2.944   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.207  -2.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.861  -2.311   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.391  -5.769   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.208  -5.641   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.218  -6.780   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.146  -8.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.805  -6.274   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.554  -5.376   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.151  -6.009   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.997  -7.541   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.900  -5.110   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.408  -8.292   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.651  -7.807   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.811  -7.658   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.902  -8.706   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.459  -6.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.306  -8.072   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.655  -6.626   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.123  -6.473   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.224  -7.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.692  -7.570   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.058  -6.166   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.474  -6.013   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.373  -7.263   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.905  -7.110   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.804  -8.361   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.337  -8.207   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.235  -9.458   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.768  -9.305   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.667 -10.555   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.199 -10.402   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.098 -11.652   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.630 -11.499   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.529 -12.750   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.061 -12.596   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.960 -13.847   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.327 -15.250   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.795 -15.404   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.896 -14.153   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.832  -8.998   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.602 -10.862   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.501 -12.112   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.070 -11.015   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.436 -12.418   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.171  -9.764   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.638  -9.918   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.739  -8.667   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.207  -8.820   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.289  -8.030   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.884  -3.028   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.417  -3.181   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.316  -1.931   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -12.848  -2.084   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.747  -0.833   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -13.113   0.570   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -14.012   1.821   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -15.545   1.667   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -16.178   0.264   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -17.710   0.110   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -18.344  -1.293   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -19.876  -1.446   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -18.609   1.361   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -20.142   1.208   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -17.976   2.765   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -18.875   4.015   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -16.444   2.918   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -15.810   4.322   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -11.581   0.723   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -10.682  -0.527   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   24                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   10   23                                                  
CONECT   23   22                                                            
CONECT   24    4   25   55                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   54                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   53                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   51                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   37                                                            
CONECT   47   34   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   32   52                                                  
CONECT   52   51                                                            
CONECT   53   30   54                                                       
CONECT   54   53   27                                                       
CONECT   55   24                                                            
CONECT   56    2   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   75                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   74                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   72                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   65   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   63   73                                                  
CONECT   73   72                                                            
CONECT   74   61   75                                                       
CONECT   75   74   58                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₆₄O₂₄

Average Mass

1061.0490 Da

Monoisotopic Mass

1060.37875 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(CC(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1)(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)C(O)[C@H]1O)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=CC=C3)[C@@H](O)[C@@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C51H64O24/c1-26(2)19-51(75-49-46(64)43(61)39(57)34(74-49)24-66-27(3)53,20-37(55)67-22-29-9-14-31(15-10-29)70-47-44(62)41(59)38(56)33(21-52)72-47)50(65)69-23-30-11-16-32(17-12-30)71-48-45(63)42(60)40(58)35(73-48)25-68-36(54)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52,56-64H,19-25H2,1-3H3/b18-13+/t33-,34?,35-,38-,39?,40-,41-,42-,43?,44-,45-,46?,47-,48-,49?,51?/m1/s1

InChI Key

UDBALPKISNVZTI-VNHAOPPHSA-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
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
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 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	0.87	ChemAxon
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	362.88 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	251.41 m³·mol⁻¹	ChemAxon
Polarizability	107.02 Å³	ChemAxon
Number of Rings	6	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 O (NP0351110)

MOL for NP0351110 (bletistroside O)

3D MOL for NP0351110 (bletistroside O)

3D SDF for NP0351110 (bletistroside O)

3D-SDF for NP0351110 (bletistroside O)

PDB for NP0351110 (bletistroside O)

3D PDB for NP0351110 (bletistroside O)

SMILES for NP0351110 (bletistroside O)

INCHI for NP0351110 (bletistroside O)

Structure for NP0351110 (bletistroside O)

3D Structure for NP0351110 (bletistroside O)