NP-MRD: Showing NP-Card for bletistroside V (NP0351116)

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Record Information

Version

2.0

Created at

2025-06-03 10:12:39 UTC

Updated at

2025-07-30 22:22:23 UTC

NP-MRD ID

NP0351116

Natural Product DOI

https://doi.org/10.57994/4105

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bletistroside V

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03162312362D          

 31 34  0  0  1  0            999 V2000
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  2  0  0  0  0
 13 31  1  0  0  0  0
M  END


  Mrv2104 03162312362D          

 31 34  0  0  1  0            999 V2000
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  2  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(C=CC3=C2C=CC(O)=C3OC)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O9/c1-28-15-8-11(30-22-20(27)19(26)18(25)16(9-23)31-22)7-10-3-4-13-12(17(10)15)5-6-14(24)21(13)29-2/h3-8,16,18-20,22-27H,9H2,1-2H3/t16-,18-,19-,20-,22-/m1/s1

> <INCHI_KEY>
ATKSBLXEKLXMDG-VNHVOUQCSA-N

> <FORMULA>
C22H24O9

> <MOLECULAR_WEIGHT>
432.425

> <EXACT_MASS>
432.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.5514405249771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-[(7-hydroxy-4,8-dimethoxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.7616580613333317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201533528752877

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.75210148350328

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730592

> <JCHEM_POLAR_SURFACE_AREA>
138.07

> <JCHEM_REFRACTIVITY>
107.991

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-[(7-hydroxy-4,8-dimethoxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <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       7.494   3.437   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.034   6.105   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.424   2.104   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.344   2.104   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   19   13                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₉

Average Mass

432.4250 Da

Monoisotopic Mass

432.14203 Da

IUPAC Name

(2S,3R,4R,5S,6R)-2-[(7-hydroxy-4,8-dimethoxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4R,5S,6R)-2-[(7-hydroxy-4,8-dimethoxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=C2C(C=CC3=C2C=CC(O)=C3OC)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)=C1

InChI Identifier

InChI=1S/C22H24O9/c1-28-15-8-11(30-22-20(27)19(26)18(25)16(9-23)31-22)7-10-3-4-13-12(17(10)15)5-6-14(24)21(13)29-2/h3-8,16,18-20,22-27H,9H2,1-2H3/t16-,18-,19-,20-,22-/m1/s1

InChI Key

ATKSBLXEKLXMDG-VNHVOUQCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, 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	0.76	ChemAxon
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.99 m³·mol⁻¹	ChemAxon
Polarizability	43.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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 V (NP0351116)

MOL for NP0351116 (bletistroside V)

3D MOL for NP0351116 (bletistroside V)

3D SDF for NP0351116 (bletistroside V)

3D-SDF for NP0351116 (bletistroside V)

PDB for NP0351116 (bletistroside V)

3D PDB for NP0351116 (bletistroside V)

SMILES for NP0351116 (bletistroside V)

INCHI for NP0351116 (bletistroside V)

Structure for NP0351116 (bletistroside V)

3D Structure for NP0351116 (bletistroside V)