NP-MRD: Showing NP-Card for Prionanthoside (NP0139751)

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Record Information

Version

2.0

Created at

2022-06-29 20:08:49 UTC

Updated at

2022-06-29 20:08:49 UTC

NP-MRD ID

NP0139751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Prionanthoside

Description

Prionanthoside was first documented in 2021 (PMID: 33929783). Based on a literature review very few articles have been published on Prionanthoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222082D          

 27 29  0  0  1  0            999 V2000
    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   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   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
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  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
    2.1434   -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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  6  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
  9 25  1  1  0  0  0
  8 26  1  6  0  0  0
  7 27  1  1  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.2944    3.1837   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    2.0140   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    0.9536   -1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313    2.0895    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.9843    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -0.1764    1.1888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2831    0.1853    1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -0.8049    0.7162 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8275   -0.3723    0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -0.0779   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    0.3403    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    0.6763   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    1.0725    0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3997   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    1.7727    0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    1.3469   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.9391   -2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710    0.5990   -1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    0.1862   -2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -0.1446   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -0.5512   -2.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -2.0342    1.6305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3047   -3.0090    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -2.4858    1.5723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2643   -3.6662    2.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -1.3207    2.1696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1536   -1.6377    2.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    2.8151   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695    3.5809   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    3.9478   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892    0.7108    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    1.3332    2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -0.5798    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -0.9789   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    0.4232    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170    1.6221   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    0.8885   -3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.1361   -3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -0.6110   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -1.6256    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -3.8577    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -2.5075    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252   -4.3733    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -1.0369    3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642   -1.3492    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 20  2  0
 20 21  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 14  1  0
 14 15  2  0
 14 13  1  0
 13 12  1  0
 12 11  2  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  6  1  0
 11 10  1  0
 12 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  6
  8 34  1  6
 21 39  1  0
 19 38  1  0
 17 37  1  0
 16 36  1  0
 11 35  1  0
 22 40  1  1
 23 41  1  0
 24 42  1  6
 25 43  1  0
 26 44  1  1
 27 45  1  0
M  END


  Mrv1652306292222082D          

 27 29  0  0  1  0            999 V2000
    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   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   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
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  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
    2.1434   -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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  6  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
  9 25  1  1  0  0  0
  8 26  1  6  0  0  0
  7 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0139751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=C(O)C=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O10/c1-7(18)24-6-12-14(21)15(22)16(23)17(27-12)26-11-5-10-8(4-9(11)19)2-3-13(20)25-10/h2-5,12,14-17,19,21-23H,6H2,1H3/t12-,14-,15+,16-,17-/m1/s1

> <INCHI_KEY>
HUYSUIPBOBFBTQ-USACIQFYSA-N

> <FORMULA>
C17H18O10

> <MOLECULAR_WEIGHT>
382.321

> <EXACT_MASS>
382.08999678

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.34475895123346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-hydroxy-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.6507137110000005

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202961908504383

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.689083436728012

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102835130857

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
86.80630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-hydroxy-2-oxochromen-7-yl)oxy]oxan-2-yl]methyl acetate

> <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       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -7.700   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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22   13                                                       
CONECT   24   14                                                            
CONECT   25    9                                                            
CONECT   26    8                                                            
CONECT   27    7                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈O₁₀

Average Mass

382.3210 Da

Monoisotopic Mass

382.09000 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@@H](OC2=C(O)C=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C17H18O10/c1-7(18)24-6-12-14(21)15(22)16(23)17(27-12)26-11-5-10-8(4-9(11)19)2-3-13(20)25-10/h2-5,12,14-17,19,21-23H,6H2,1H3/t12-,14-,15+,16-,17-/m1/s1

InChI Key

HUYSUIPBOBFBTQ-USACIQFYSA-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

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

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

81422653

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146075487

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chu H, Wang J, Wang Q, Chen J, Li J, Li H, Zhang L: Protective Effect of n-Butanol Extract from Viola yedoensis on Immunological Liver Injury. Chem Biodivers. 2021 Jun;18(6):e2001043. doi: 10.1002/cbdv.202001043. Epub 2021 May 18. [PubMed:33929783 ]

Showing NP-Card for Prionanthoside (NP0139751)

MOL for NP0139751 (Prionanthoside)

3D MOL for NP0139751 (Prionanthoside)

3D SDF for NP0139751 (Prionanthoside)

3D-SDF for NP0139751 (Prionanthoside)

PDB for NP0139751 (Prionanthoside)

3D PDB for NP0139751 (Prionanthoside)

SMILES for NP0139751 (Prionanthoside)

INCHI for NP0139751 (Prionanthoside)

Structure for NP0139751 (Prionanthoside)

3D Structure for NP0139751 (Prionanthoside)