NP-MRD: Showing NP-Card for Breynioside A (NP0062450)

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Record Information

Version

2.0

Created at

2022-04-28 07:06:22 UTC

Updated at

2022-04-28 07:06:22 UTC

NP-MRD ID

NP0062450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Breynioside A

Description

Breynioside A belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Breynioside A is found in Breynia officinalis, Lophira lanceolata , Ochna afzelii , Phedimus stoloniferus, Pyrus calleryana and Scolopia chinensis. Based on a literature review very few articles have been published on Breynioside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209062D          

 28 30  0  0  1  0            999 V2000
    3.5724   -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  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  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
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  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
    1.4289   -4.1250    0.0000 O   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
    2.1434   -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
    0.7145   -6.1875    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
    1.4289   -7.4250    0.0000 O   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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
  6 17  1  1  0  0  0
  5 18  1  6  0  0  0
  4 19  1  1  0  0  0
  1 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.3059   -1.6769   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -0.5299   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    0.3735   -0.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    0.4928   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -0.2551   -0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0863    0.1705   -1.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.1443   -0.1807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3476   -0.0078   -0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.7656   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283    0.7316   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6590    1.5048   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6893    2.3209   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8293    3.0894    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6085    2.3728    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    1.5913    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -1.6106    0.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3496   -1.7160    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -2.2616   -0.8500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7553   -1.7699   -2.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -1.7282   -0.7017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7695   -2.4280    0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398   -0.2766    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    0.9638    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    1.2648    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.3073    1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    0.5608    1.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -0.9454    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -1.2462    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    1.5993   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.3351   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -0.0287    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    0.4922    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737    0.1146   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5301    1.4872   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9030    3.6984    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328    3.0117    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    1.6704    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -2.0867    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -2.4774    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -3.3508   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -2.1700   -2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -1.9771   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -1.7891    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    1.7752    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    2.2583    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    1.4666    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8197   -1.6872    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253   -2.2558   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 20  1  0
 20 21  1  0
 20  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 16 18  1  0
 28 22  1  0
 15  9  1  0
 19 41  1  0
 18 40  1  6
 20 42  1  6
 21 43  1  0
  5 31  1  1
  4 29  1  0
  4 30  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
  7 32  1  1
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  1
 17 39  1  0
M  END


  Mrv1652304282209062D          

 28 30  0  0  1  0            999 V2000
    3.5724   -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  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  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
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  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
    1.4289   -4.1250    0.0000 O   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
    2.1434   -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
    0.7145   -6.1875    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
    1.4289   -7.4250    0.0000 O   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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
  6 17  1  1  0  0  0
  5 18  1  6  0  0  0
  4 19  1  1  0  0  0
  1 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062450

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O9/c20-11-3-1-10(2-4-11)18(25)26-9-14-15(22)16(23)17(24)19(28-14)27-13-7-5-12(21)6-8-13/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m1/s1

> <INCHI_KEY>
FTFZXPBVBBJTHV-OGJJZOIMSA-N

> <FORMULA>
C19H20O9

> <MOLECULAR_WEIGHT>
392.36

> <EXACT_MASS>
392.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70509796641147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
1.2897816063333338

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.840559137005608

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.477596407297305

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491104812960478

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
93.96709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate

> <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  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+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       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
CONECT    1    2   20                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17    6                                                            
CONECT   18    5                                                            
CONECT   19    4                                                            
CONECT   20    1   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₉

Average Mass

392.3600 Da

Monoisotopic Mass

392.11073 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC=C(O)C=C2)O[C@@H](OC2=CC=C(O)C=C2)[C@@H]1O

InChI Identifier

InChI=1S/C19H20O9/c20-11-3-1-10(2-4-11)18(25)26-9-14-15(22)16(23)17(24)19(28-14)27-13-7-5-12(21)6-8-13/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m1/s1

InChI Key

FTFZXPBVBBJTHV-OGJJZOIMSA-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
Breynia officinalis	LOTUS Database	35616633
Lophira lanceolata	Plant	KNApSAcK
Ochna afzelii	Plant	KNApSAcK
Phedimus stoloniferus	LOTUS Database	35616633
Pyrus kawakamii	LOTUS Database	35616633
Scolopia chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
4-alkoxyphenol
Phenoxy compound
Benzoyl
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Alcohol
Hydrocarbon derivative
Organic oxide
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	0.55	ALOGPS
logP	1.29	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.97 m³·mol⁻¹	ChemAxon
Polarizability	37.71 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

C00019038

Chemspider ID

9351907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11176815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Breynioside A (NP0062450)

MOL for NP0062450 (Breynioside A)

3D MOL for NP0062450 (Breynioside A)

3D SDF for NP0062450 (Breynioside A)

3D-SDF for NP0062450 (Breynioside A)

PDB for NP0062450 (Breynioside A)

3D PDB for NP0062450 (Breynioside A)

SMILES for NP0062450 (Breynioside A)

INCHI for NP0062450 (Breynioside A)

Structure for NP0062450 (Breynioside A)

3D Structure for NP0062450 (Breynioside A)