NP-MRD: Showing NP-Card for Methylpicraquassioside B (NP0138753)

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Record Information

Version

2.0

Created at

2022-06-29 18:34:36 UTC

Updated at

2022-06-29 18:34:36 UTC

NP-MRD ID

NP0138753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methylpicraquassioside B

Description

Methylpicraquassioside B 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. It was first documented in 2013 (PMID: 23721280). Based on a literature review very few articles have been published on Methylpicraquassioside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292220342D          

 31 33  0  0  1  0            999 V2000
   -1.4289    3.3000    0.0000 C   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
   -2.1434    2.0625    0.0000 C   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
   -2.8579    0.8250    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    2.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
   -5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  2  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
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   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
   -4.2868   -2.4750    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
   -1.4289    0.8250    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
   -0.0000    0.8250    0.0000 C   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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 18 23  1  6  0  0  0
 17 24  1  1  0  0  0
 16 25  1  6  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.3882    4.9454    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    3.5379    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    2.6692    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    3.1971    2.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    1.1989    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    0.9052    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -0.5457   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -1.1320    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.3737    0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -0.0604    0.1707 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6969    0.4101    1.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    0.3885    0.4900 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9334    1.1251    1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    2.4577    1.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    1.0099   -0.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2279    0.5407   -1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    0.7323   -1.7735 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9829    1.5812   -2.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    0.8995   -0.9817 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5701    0.5858   -1.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -2.5258    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -3.1487    0.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -3.6207    2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -3.3139   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -4.6258   -0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318   -4.9206   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -3.7434   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -2.7248   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -1.3288   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -0.8175   -1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -0.6492   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    5.4325    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    5.3057    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    5.2451    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.9279    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    0.6933    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    1.4890    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    1.3597   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -1.0489   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -0.6631    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496    1.1507    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    0.6447    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    2.5922    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    2.1284   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    0.5188   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -0.3401   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    1.0354   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    1.9521   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.4023   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -4.0290    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -2.7601    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -4.4132    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -5.9111   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -3.6255   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567   -1.0592   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    0.4271   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -1.1079    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7 29  2  0
 29 30  1  0
 30 31  1  0
 29 28  1  0
 28 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24 21  1  0
 21 22  1  0
 22 23  1  0
 21  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  7  1  0
 19 10  1  0
 27 28  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 26 53  1  0
 27 54  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 10 39  1  6
 12 40  1  6
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  1
 16 45  1  0
 17 46  1  6
 18 47  1  0
 19 48  1  1
 20 49  1  0
M  END


  Mrv1652306292220342D          

 31 33  0  0  1  0            999 V2000
   -1.4289    3.3000    0.0000 C   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
   -2.1434    2.0625    0.0000 C   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
   -2.8579    0.8250    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    2.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
   -5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  2  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
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   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
   -4.2868   -2.4750    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
   -1.4289    0.8250    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
   -0.0000    0.8250    0.0000 C   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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 18 23  1  6  0  0  0
 17 24  1  1  0  0  0
 16 25  1  6  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC1=C(OC)C2=C(OC=C2)C(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O11/c1-26-12(22)5-4-9-16(27-2)10-6-7-29-17(10)19(28-3)18(9)31-20-15(25)14(24)13(23)11(8-21)30-20/h6-7,11,13-15,20-21,23-25H,4-5,8H2,1-3H3/t11-,13-,14+,15-,20+/m1/s1

> <INCHI_KEY>
SOTBBPMJNXRUFU-DVQJSHOHSA-N

> <FORMULA>
C20H26O11

> <MOLECULAR_WEIGHT>
442.417

> <EXACT_MASS>
442.147511657

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.32595072330601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-(4,7-dimethoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.5263957193333327

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196037305340163

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199997817716556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8318657657265245

> <JCHEM_POLAR_SURFACE_AREA>
157.28

> <JCHEM_REFRACTIVITY>
102.6285

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(4,7-dimethoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoate

> <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      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.655   6.126   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.186   6.287   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.813   4.880   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    6   13                                                       
CONECT   13   12                                                            
CONECT   14    5   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18                                                            
CONECT   24   17                                                            
CONECT   25   16                                                            
CONECT   26    4   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₁₁

Average Mass

442.4170 Da

Monoisotopic Mass

442.14751 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1443757-89-8

SMILES

COC(=O)CCC1=C(OC)C2=C(OC=C2)C(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H26O11/c1-26-12(22)5-4-9-16(27-2)10-6-7-29-17(10)19(28-3)18(9)31-20-15(25)14(24)13(23)11(8-21)30-20/h6-7,11,13-15,20-21,23-25H,4-5,8H2,1-3H3/t11-,13-,14+,15-,20+/m1/s1

InChI Key

SOTBBPMJNXRUFU-DVQJSHOHSA-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 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
Hexose monosaccharide
O-glycosyl compound
Benzofuran
Anisole
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Benzenoid
Methyl ester
Heteroaromatic compound
Furan
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Organic oxide
Alcohol
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

162639195

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim SB, Chang BY, Han SB, Hwang BY, Kim SY, Lee MK: A new phenolic glycoside from Cnidium monnieri fruits. Nat Prod Res. 2013;27(21):1945-8. doi: 10.1080/14786419.2013.796467. Epub 2013 May 31. [PubMed:23721280 ]

Showing NP-Card for Methylpicraquassioside B (NP0138753)

MOL for NP0138753 (Methylpicraquassioside B)

3D MOL for NP0138753 (Methylpicraquassioside B)

3D SDF for NP0138753 (Methylpicraquassioside B)

3D-SDF for NP0138753 (Methylpicraquassioside B)

PDB for NP0138753 (Methylpicraquassioside B)

3D PDB for NP0138753 (Methylpicraquassioside B)

SMILES for NP0138753 (Methylpicraquassioside B)

INCHI for NP0138753 (Methylpicraquassioside B)

Structure for NP0138753 (Methylpicraquassioside B)

3D Structure for NP0138753 (Methylpicraquassioside B)