NP-MRD: Showing NP-Card for Resveratrol 12-C-beta-glucopyranoside (NP0073161)

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Record Information

Version

2.0

Created at

2022-04-28 18:25:27 UTC

Updated at

2022-04-28 18:25:27 UTC

NP-MRD ID

NP0073161

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Resveratrol 12-C-beta-glucopyranoside

Description

(2S,3R,4R,5R,6R)-2-{2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol 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. Resveratrol 12-C-beta-glucopyranoside is found in Shorea hemsleyana. Based on a literature review very few articles have been published on (2S,3R,4R,5R,6R)-2-{2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220252D          

 28 30  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 17  2  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  1  0  0  0
 19 26  1  1  0  0  0
 18 27  1  6  0  0  0
  1 28  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.1968   -2.9281    0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6233   -2.2088    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -0.6960    1.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1079   -0.4880    1.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    0.4539    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2585    0.4541    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    1.1787    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    1.8371    2.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    1.2227    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.5561    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    0.6558    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    0.0792   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    0.1417   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215   -0.5035   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020   -0.4852   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178    0.2345   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4131    0.2742   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2354    0.8765    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    0.8527    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -0.1311   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -0.1987   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -0.9183   -1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322    0.0154   -1.0172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8462    0.8222   -2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    0.3690   -0.8420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5212   -0.0563   -1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3764   -0.1424    0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3271   -1.1526    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   -2.8849    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -2.5519    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976   -2.4490    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735   -0.2802    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    1.4643    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    2.3469    2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    1.7883    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599    1.2192    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -0.5038   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -1.0767   -1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740   -1.0068   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9138    0.7727    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7080    1.4347    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    1.3846    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.6634   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288   -1.4238   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -1.0340   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    1.7518   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469    1.4850   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880    0.5198   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0109    0.6645    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460   -1.0725    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 27  3  1  0
 21  6  1  0
 19 13  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  5 33  1  1
 23 45  1  6
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  1
 28 50  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
M  END


  Mrv1652304282220252D          

 28 30  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 17  2  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  1  0  0  0
 19 26  1  1  0  0  0
 18 27  1  6  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C1=C(O)C=C(\C=C\C2=CC=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c21-9-15-17(25)18(26)19(27)20(28-15)16-13(23)7-11(8-14(16)24)2-1-10-3-5-12(22)6-4-10/h1-8,15,17-27H,9H2/b2-1+/t15-,17+,18+,19-,20+/m1/s1

> <INCHI_KEY>
URWNDISGXOTRRK-INGGPFSZSA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.320476763437036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6R)-2-{2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.6450699813333332

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.974339631061932

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.133169250637467

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192624977003

> <JCHEM_POLAR_SURFACE_AREA>
150.84

> <JCHEM_REFRACTIVITY>
100.57379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6R)-2-{2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6   28                                                  
CONECT    2    1    3   17                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16    3                                                            
CONECT   17    2   18   22                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   18                                                            
CONECT   28    1                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₈

Average Mass

390.3880 Da

Monoisotopic Mass

390.13147 Da

IUPAC Name

(2S,3R,4R,5R,6R)-2-{2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4R,5R,6R)-2-{2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C1=C(O)C=C(\C=C\C2=CC=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C20H22O8/c21-9-15-17(25)18(26)19(27)20(28-15)16-13(23)7-11(8-14(16)24)2-1-10-3-5-12(22)6-4-10/h1-8,15,17-27H,9H2/b2-1+/t15-,17+,18+,19-,20+/m1/s1

InChI Key

URWNDISGXOTRRK-INGGPFSZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Shorea hemsleyana	Plant	KNApSAcK

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
Glycosyl compound
C-glycosyl compound
Styrene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	0.35	ALOGPS
logP	0.65	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	150.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.57 m³·mol⁻¹	ChemAxon
Polarizability	40.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

162869482

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Resveratrol 12-C-beta-glucopyranoside (NP0073161)

MOL for NP0073161 (Resveratrol 12-C-beta-glucopyranoside)

3D MOL for NP0073161 (Resveratrol 12-C-beta-glucopyranoside)

3D SDF for NP0073161 (Resveratrol 12-C-beta-glucopyranoside)

3D-SDF for NP0073161 (Resveratrol 12-C-beta-glucopyranoside)

PDB for NP0073161 (Resveratrol 12-C-beta-glucopyranoside)

3D PDB for NP0073161 (Resveratrol 12-C-beta-glucopyranoside)

SMILES for NP0073161 (Resveratrol 12-C-beta-glucopyranoside)

INCHI for NP0073161 (Resveratrol 12-C-beta-glucopyranoside)

Structure for NP0073161 (Resveratrol 12-C-beta-glucopyranoside)

3D Structure for NP0073161 (Resveratrol 12-C-beta-glucopyranoside)