NP-MRD: Showing NP-Card for Rhapontigenin 3'-O-glucoside (NP0138729)

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Record Information

Version

1.0

Created at

2022-06-29 18:33:31 UTC

Updated at

2022-06-29 18:33:31 UTC

NP-MRD ID

NP0138729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhapontigenin 3'-O-glucoside

Description

Rhapontigenin 3'-O-glucoside 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 2020 (PMID: 35520676). Based on a literature review very few articles have been published on Rhapontigenin 3'-O-glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292220332D          

 30 32  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   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
   -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   -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
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    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
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  4 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.8894    3.2925    1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    2.0070    0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    1.5001    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    2.2480    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.7173    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.4883   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -0.0585   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    0.5328   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631   -0.0524   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    0.6787   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    0.2381   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040    1.0178   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3450   -0.9799   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219   -1.7253   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148   -2.9628   -1.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330   -1.2620   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -0.2022   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.2713    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -0.4784   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.4198   -0.1508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4048   -1.4695    0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -1.1083    0.9917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2768   -2.1109    1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770   -1.7430    2.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200   -1.0658   -0.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8521   -0.6224    0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152   -0.1041   -1.2071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7694   -0.0059   -2.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -0.5837   -1.4701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9896    0.0874   -2.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    3.2049    2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    4.0579    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    3.5038    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    3.2123    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    2.3245    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -1.0457   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    1.5149    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239    1.6625    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1861    1.9099    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3529   -1.3365   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421   -3.5714   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -1.8737   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.1713   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702    0.4945    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -0.0897    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -2.1631    2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -3.1189    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -2.1405    3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907   -2.0558   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5881   -1.1806   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190    0.8758   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3029    0.8346   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -1.6692   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    0.6965   -2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 17  1  0
 17  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
 29 20  1  0
 16  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 20 44  1  1
 22 45  1  1
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  6
 26 50  1  0
 27 51  1  1
 28 52  1  0
 29 53  1  6
 30 54  1  0
 17 43  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
  5 35  1  0
  4 34  1  0
M  END


  Mrv1652306292220332D          

 30 32  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   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
   -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   -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
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    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
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  4 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0138729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O9/c1-28-15-5-4-11(2-3-12-6-13(23)9-14(24)7-12)8-16(15)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
NMZBFHDKUAVGLR-DXKBKAGUSA-N

> <FORMULA>
C21H24O9

> <MOLECULAR_WEIGHT>
420.414

> <EXACT_MASS>
420.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.663666867136435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.9766515273333334

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.104611607579567

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.657196501063483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549152655

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
106.06309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15                                                            
CONECT   18   13                                                            
CONECT   19    4   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₉

Average Mass

420.4140 Da

Monoisotopic Mass

420.14203 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

94356-22-6

SMILES

COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1

InChI Identifier

InChI=1S/C21H24O9/c1-28-15-5-4-11(2-3-12-6-13(23)9-14(24)7-12)8-16(15)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

InChI Key

NMZBFHDKUAVGLR-DXKBKAGUSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Resorcinol
Phenoxy compound
Styrene
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen 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

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

23926463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45033634

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ouyang X, Li X, Liu J, Liu Y, Xie Y, Du Z, Xie H, Chen B, Lu W, Chen D: Structure-activity relationship and mechanism of four monostilbenes with respect to ferroptosis inhibition. RSC Adv. 2020 Aug 21;10(52):31171-31179. doi: 10.1039/d0ra04896h. eCollection 2020 Aug 21. [PubMed:35520676 ]

Showing NP-Card for Rhapontigenin 3'-O-glucoside (NP0138729)

MOL for NP0138729 (Rhapontigenin 3'-O-glucoside)

3D MOL for NP0138729 (Rhapontigenin 3'-O-glucoside)

3D SDF for NP0138729 (Rhapontigenin 3'-O-glucoside)

3D-SDF for NP0138729 (Rhapontigenin 3'-O-glucoside)

PDB for NP0138729 (Rhapontigenin 3'-O-glucoside)

3D PDB for NP0138729 (Rhapontigenin 3'-O-glucoside)

SMILES for NP0138729 (Rhapontigenin 3'-O-glucoside)

INCHI for NP0138729 (Rhapontigenin 3'-O-glucoside)

Structure for NP0138729 (Rhapontigenin 3'-O-glucoside)

3D Structure for NP0138729 (Rhapontigenin 3'-O-glucoside)