NP-MRD: Showing NP-Card for bletistroside W (NP0351136)

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Record Information

Version

2.0

Created at

2025-06-06 18:07:35 UTC

Updated at

2025-07-30 22:21:46 UTC

NP-MRD ID

NP0351136

Natural Product DOI

https://doi.org/10.57994/4125

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bletistroside W

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03192320312D          

 29 32  0  0  1  0            999 V2000
    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
    3.6020    1.1270    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    0.4125    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
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   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
   -1.3480    1.1270    0.0000 C   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
    1.1270    1.1270    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
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 11  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
M  END


  Mrv2104 03192320312D          

 29 32  0  0  1  0            999 V2000
    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
    3.6020    1.1270    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    0.4125    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
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   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
   -1.3480    1.1270    0.0000 C   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
    1.1270    1.1270    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
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 11  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)=C2C(CCC3=C2C=CC(O)=C3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O8/c1-27-13-7-11-3-2-10-6-12(23)4-5-14(10)17(11)15(8-13)28-21-20(26)19(25)18(24)16(9-22)29-21/h4-8,16,18-26H,2-3,9H2,1H3/t16-,18-,19-,20-,21?/m1/s1

> <INCHI_KEY>
HXSLVOAFEBCZGW-LIDDZCSYSA-N

> <FORMULA>
C21H24O8

> <MOLECULAR_WEIGHT>
404.415

> <EXACT_MASS>
404.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53224646496787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R,5S,6R)-2-[(7-hydroxy-2-methoxy-9,10-dihydrophenanthren-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
1.150718051666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201926057522876

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86653365276887

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462319447

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
102.0438

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5S,6R)-2-[(7-hydroxy-2-methoxy-9,10-dihydrophenanthren-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-23         0                                  
HETATM    1  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.874  -4.565   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874  -7.232   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.414  -7.232   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.564  -5.898   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.206  -7.232   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.746  -4.565   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    4    8                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26    8   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28    6                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₈

Average Mass

404.4150 Da

Monoisotopic Mass

404.14712 Da

IUPAC Name

(3R,4R,5S,6R)-2-[(7-hydroxy-2-methoxy-9,10-dihydrophenanthren-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(3R,4R,5S,6R)-2-[(7-hydroxy-2-methoxy-9,10-dihydrophenanthren-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(OC2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)=C2C(CCC3=C2C=CC(O)=C3)=C1

InChI Identifier

InChI=1S/C21H24O8/c1-27-13-7-11-3-2-10-6-12(23)4-5-14(10)17(11)15(8-13)28-21-20(26)19(25)18(24)16(9-22)29-21/h4-8,16,18-26H,2-3,9H2,1H3/t16-,18-,19-,20-,21?/m1/s1

InChI Key

HXSLVOAFEBCZGW-LIDDZCSYSA-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	¹³C NMR Spectrum (1D, 151 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	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum

Predicted Spectra

Not Available

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	1.15	ChemAxon
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.04 m³·mol⁻¹	ChemAxon
Polarizability	40.53 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 W (NP0351136)

MOL for NP0351136 (bletistroside W)

3D MOL for NP0351136 (bletistroside W)

3D SDF for NP0351136 (bletistroside W)

3D-SDF for NP0351136 (bletistroside W)

PDB for NP0351136 (bletistroside W)

3D PDB for NP0351136 (bletistroside W)

SMILES for NP0351136 (bletistroside W)

INCHI for NP0351136 (bletistroside W)

Structure for NP0351136 (bletistroside W)

3D Structure for NP0351136 (bletistroside W)