NP-MRD: Showing NP-Card for stilbostemin B3'-O-β-D-glucopyranoside (NP0331794)

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Record Information

Version

1.0

Created at

2023-09-08 08:00:55 UTC

Updated at

2024-04-19 09:51:50 UTC

NP-MRD ID

NP0331794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stilbostemin B3'-O-β-D-glucopyranoside

Description

Stilbostemin B 3'-beta-d-glucopyranoside, also known as stilbostemin b pyranoside, belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. It was first documented in 2006 (PMID: 16643052). Based on a literature review very few articles have been published on Stilbostemin B 3'-beta-d-glucopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100583D          

 54 56  0  0  0  0            999 V2000
    3.3214   -2.1468   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -1.0266   -2.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4337   -0.0717   -4.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    0.9781   -3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514    1.0889   -2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    2.2378   -2.6255 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4376   -1.2194    0.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8227   -0.8722    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -0.2990    2.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5951    0.1565    2.2543 C   0  0  1  0  0  0  0  0  0  0  0  0
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 22 48  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202100583D          

 54 56  0  0  0  0            999 V2000
    3.3214   -2.1468   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -1.0266   -2.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4388    3.4154    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    3.5667    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    0.2112   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.3353    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.5901    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    0.6394    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650   -0.6854    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    0.7076    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -2.1806    3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -1.4078    5.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9955    3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -3.2163    4.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -3.2269    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -2.8716    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0
 13 14  2  0  0  0  0
 18 27  1  0  0  0  0
 14  9  1  0  0  0  0
 27 25  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 25 23  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  6  7  1  0  0  0  0
 18 17  1  0  0  0  0
  6  5  2  0  0  0  0
 20 21  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 16  1  0  0  0  0
 23 20  1  0  0  0  0
 16 15  2  0  0  0  0
 15  6  1  0  0  0  0
 16 17  1  0  0  0  0
 11 12  2  0  0  0  0
  2  1  1  0  0  0  0
 20 19  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 25 26  1  0  0  0  0
 24 50  1  0  0  0  0
 23 49  1  6  0  0  0
 18 44  1  1  0  0  0
 26 52  1  0  0  0  0
 25 51  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 28 54  1  0  0  0  0
 27 53  1  6  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 10 38  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  5 33  1  0  0  0  0
 15 43  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  4 32  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C([H])C(=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O7/c1-12-15(23)9-14(8-7-13-5-3-2-4-6-13)10-16(12)27-21-20(26)19(25)18(24)17(11-22)28-21/h2-6,9-10,17-26H,7-8,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
WTRYYJMNPMGQFI-YMQHIKHWSA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.432

> <EXACT_MASS>
390.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.633999073125565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[3-hydroxy-2-methyl-5-(2-phenylethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
2.1478311606666667

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20221400509475

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.926575296942731

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923448996594

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
101.54360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-[3-hydroxy-2-methyl-5-(2-phenylethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.3214   -2.1468   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -1.0266   -2.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -0.0650   -3.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337   -0.0717   -4.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    0.9781   -3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514    1.0889   -2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    2.2378   -2.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    3.5382   -2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    3.4599   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    3.3492   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    3.2691    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    3.2893    2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    3.3928    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    3.4791    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    0.1409   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -0.8822   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -1.7995   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -1.2194    0.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8227   -0.8722    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -0.2990    2.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5951    0.1565    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633    1.0970    1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.3207    3.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1375   -0.7544    4.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.8010    3.3518 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2475   -2.8487    4.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -2.3008    1.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3075   -2.6430    1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -1.7511   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -2.9021   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -2.6661   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.7768   -4.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    1.7068   -4.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    2.4106   -3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    1.9561   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    3.8365   -2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    4.3480   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.3224   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    3.1912    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    3.2319    3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    3.4154    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    3.5667    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    0.2112   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.3353    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.5901    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    0.6394    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650   -0.6854    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    0.7076    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -2.1806    3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -1.4078    5.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9955    3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -3.2163    4.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -3.2269    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -2.8716    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 13 14  2  0
 18 27  1  0
 14  9  1  0
 27 25  1  0
  9 10  2  0
 10 11  1  0
 25 23  1  0
  9  8  1  0
  8  7  1  0
  6  7  1  0
 18 17  1  0
  6  5  2  0
 20 21  1  0
  5  3  1  0
  3  2  2  0
  2 16  1  0
 23 20  1  0
 16 15  2  0
 15  6  1  0
 16 17  1  0
 11 12  2  0
  2  1  1  0
 20 19  1  0
  3  4  1  0
 12 13  1  0
 21 22  1  0
 23 24  1  0
 27 28  1  0
 25 26  1  0
 24 50  1  0
 23 49  1  6
 18 44  1  1
 26 52  1  0
 25 51  1  1
 20 45  1  1
 21 46  1  0
 21 47  1  0
 28 54  1  0
 27 53  1  6
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 10 38  1  0
  8 36  1  0
  8 37  1  0
  7 34  1  0
  7 35  1  0
  5 33  1  0
 15 43  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.321  -2.147  -2.186  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.329  -1.027  -2.313  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.433  -0.065  -3.327  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.434  -0.072  -4.260  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.512   0.978  -3.441  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.451   1.089  -2.537  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.524   2.238  -2.626  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.017   3.538  -2.015  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.253   3.460  -0.524  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.556   3.349  -0.019  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.778   3.269   1.356  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.702   3.289   2.240  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.599   3.393   1.749  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.823   3.479   0.373  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.337   0.141  -1.516  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.282  -0.882  -1.389  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.145  -1.800  -0.378  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.438  -1.219   0.910  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.823  -0.872   1.019  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.135  -0.299   2.303  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.595   0.157   2.254  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.763   1.097   1.189  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.889  -1.321   3.417  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.138  -0.754   4.704  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.437  -1.801   3.352  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.248  -2.849   4.316  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.088  -2.301   1.951  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.308  -2.643   1.924  0.00  0.00           O+0
HETATM   29  H   UNK     0       4.292  -1.751  -1.872  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.014  -2.902  -1.457  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.434  -2.666  -3.144  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.066  -0.777  -4.052  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.634   1.707  -4.239  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.763   2.411  -3.683  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.472   1.956  -2.150  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.944   3.837  -2.522  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.699   4.348  -2.207  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.409   3.322  -0.695  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.796   3.191   1.734  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.878   3.232   3.311  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.439   3.415   2.438  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.843   3.567   0.006  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.486   0.211  -0.808  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.807  -0.335   1.074  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.509   0.590   2.448  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.902   0.639   3.186  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.265  -0.685   2.051  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.303   0.708   0.420  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.561  -2.181   3.304  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.789  -1.408   5.345  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.756  -0.996   3.654  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.361  -3.216   4.122  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.638  -3.227   1.741  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.509  -2.872   0.995  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3   16    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   32                                                       
CONECT    5    6    3   33                                                  
CONECT    6    7    5   15                                                  
CONECT    7    8    6   34   35                                             
CONECT    8    9    7   36   37                                             
CONECT    9   14   10    8                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   13   40                                                  
CONECT   13   14   12   41                                                  
CONECT   14   13    9   42                                                  
CONECT   15   16    6   43                                                  
CONECT   16    2   15   17                                                  
CONECT   17   18   16                                                       
CONECT   18   19   27   17   44                                             
CONECT   19   18   20                                                       
CONECT   20   21   23   19   45                                             
CONECT   21   20   22   46   47                                             
CONECT   22   21   48                                                       
CONECT   23   25   20   24   49                                             
CONECT   24   23   50                                                       
CONECT   25   27   23   26   51                                             
CONECT   26   25   52                                                       
CONECT   27   18   25   28   53                                             
CONECT   28   27   54                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
    3.3214   -2.1468   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -1.0266   -2.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -0.0650   -3.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337   -0.0717   -4.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    0.9781   -3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514    1.0889   -2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    2.2378   -2.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    3.5382   -2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    3.4599   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    3.3492   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    3.2691    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    3.2893    2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    3.3928    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    3.4791    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    0.1409   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -0.8822   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -1.7995   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -1.2194    0.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8227   -0.8722    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -0.2990    2.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5951    0.1565    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633    1.0970    1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.3207    3.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1375   -0.7544    4.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.8010    3.3518 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2475   -2.8487    4.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -2.3008    1.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3075   -2.6430    1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -1.7511   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -2.9021   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -2.6661   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.7768   -4.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    1.7068   -4.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    2.4106   -3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    1.9561   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    3.8365   -2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    4.3480   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.3224   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    3.1912    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    3.2319    3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    3.4154    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    3.5667    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    0.2112   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.3353    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.5901    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    0.6394    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650   -0.6854    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    0.7076    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -2.1806    3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -1.4078    5.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9955    3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -3.2163    4.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -3.2269    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -2.8716    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 13 14  2  0
 18 27  1  0
 14  9  1  0
 27 25  1  0
  9 10  2  0
 10 11  1  0
 25 23  1  0
  9  8  1  0
  8  7  1  0
  6  7  1  0
 18 17  1  0
  6  5  2  0
 20 21  1  0
  5  3  1  0
  3  2  2  0
  2 16  1  0
 23 20  1  0
 16 15  2  0
 15  6  1  0
 16 17  1  0
 11 12  2  0
  2  1  1  0
 20 19  1  0
  3  4  1  0
 12 13  1  0
 21 22  1  0
 23 24  1  0
 27 28  1  0
 25 26  1  0
 24 50  1  0
 23 49  1  6
 18 44  1  1
 26 52  1  0
 25 51  1  1
 20 45  1  1
 21 46  1  0
 21 47  1  0
 28 54  1  0
 27 53  1  6
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 10 38  1  0
  8 36  1  0
  8 37  1  0
  7 34  1  0
  7 35  1  0
  5 33  1  0
 15 43  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
 22 48  1  0
M  END

View in JSmol

Synonyms

Value	Source
Stilbostemin b 3'-b-D-glucopyranoside	Generator
Stilbostemin b 3'-β-D-glucopyranoside	Generator
Stilbostemin b pyranoside	MeSH

Chemical Formula

C₂₁H₂₆O₇

Average Mass

390.4320 Da

Monoisotopic Mass

390.16785 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-2-methyl-5-(2-phenylethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-2-methyl-5-(2-phenylethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C([H])C(=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H26O7/c1-12-15(23)9-14(8-7-13-5-3-2-4-6-13)10-16(12)27-21-20(26)19(25)18(24)17(11-22)28-21/h2-6,9-10,17-26H,7-8,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1

InChI Key

WTRYYJMNPMGQFI-YMQHIKHWSA-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)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2023-09-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2023-09-08	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2023-09-08	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2023-09-08	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2023-09-08	View Spectrum
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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Phenol ether
Phenoxy compound
O-cresol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
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	0.94	ALOGPS
logP	2.15	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.54 m³·mol⁻¹	ChemAxon
Polarizability	39.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9734963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11560189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee KY, Sung SH, Kim YC: Neuroprotective bibenzyl glycosides of Stemona tuberosa roots. J Nat Prod. 2006 Apr;69(4):679-81. doi: 10.1021/np0504154. [PubMed:16643052 ]

Showing NP-Card for stilbostemin B3'-O-β-D-glucopyranoside (NP0331794)

MOL for NP0331794 (stilbostemin B3'-O-β-D-glucopyranoside)

3D MOL for NP0331794 (stilbostemin B3'-O-β-D-glucopyranoside)

3D SDF for NP0331794 (stilbostemin B3'-O-β-D-glucopyranoside)

3D-SDF for NP0331794 (stilbostemin B3'-O-β-D-glucopyranoside)

PDB for NP0331794 (stilbostemin B3'-O-β-D-glucopyranoside)

3D PDB for NP0331794 (stilbostemin B3'-O-β-D-glucopyranoside)

SMILES for NP0331794 (stilbostemin B3'-O-β-D-glucopyranoside)

INCHI for NP0331794 (stilbostemin B3'-O-β-D-glucopyranoside)

Structure for NP0331794 (stilbostemin B3'-O-β-D-glucopyranoside)

3D Structure for NP0331794 (stilbostemin B3'-O-β-D-glucopyranoside)