NP-MRD: Showing NP-Card for Belalloside B (NP0001736)

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Record Information

Version

2.0

Created at

2020-10-06 21:39:21 UTC

Updated at

2020-11-24 22:27:33 UTC

NP-MRD ID

NP0001736

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Belalloside B

Description

[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate 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. Belalloside B is found in Belamcanda chinensis . Belalloside B was first documented in 2005 (PMID: 15787436). Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310062023392D          

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M  END

NP0001736
     RDKit          3D

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M  END


  Mrv1652310062023392D          

 56 58  0  0  1  0            999 V2000
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   -0.0000  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164  -11.6605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414  -13.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 H   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 47 48  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  1  0  0  0
 51 52  1  0  0  0  0
 49 53  1  0  0  0  0
 19 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  1  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001736

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC([H])([H])[H])C([H])=C(C([H])=C2[H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-11(23)13-5-8-15(16(9-13)29-2)31-22-20(27)19(26)18(25)17(32-22)10-30-21(28)12-3-6-14(24)7-4-12/h3-9,17-20,22,24-27H,10H2,1-2H3/t17-,18-,19+,20-,22-/m1/s1

> <INCHI_KEY>
RAVXJUVWDPLEKN-OUUKCGNVSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.424

> <EXACT_MASS>
448.136946973

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.16472321277743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.9933231809999997

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201602912467154

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.497692794677132

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491105015464544

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
108.85220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001736
     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -3.9307   -0.5001   -2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -0.1700   -1.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    0.0931   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    0.0108   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1238    0.2444    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5685    0.1472    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1772   -0.2083   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2704    0.3710    1.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112    0.5716    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    0.6597    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.4206    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    0.5112    1.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    0.3476    0.3055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0818   -0.6358    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -0.6573    0.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1678   -0.3806    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -0.3765    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -1.4212    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -2.4884    0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680   -1.2594    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354   -0.0707    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564    0.1295   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -0.8845   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6007   -0.6780   -0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278   -2.0839   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -2.2815   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    0.2051   -0.8523 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7662   -0.3668   -1.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.6265   -0.6834 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0153    2.4524   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    1.6836    0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0887    2.6093   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -0.5330   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -1.4796   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260    0.3147   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066   -0.2483   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2712   -0.3711   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7435   -1.1262   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0299    0.6750   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0997    0.7675    2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    0.9157    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.0780   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -1.7209    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.6500    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.0650    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    0.7365    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0025    1.1149    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446    0.2123   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008   -2.8796   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141   -3.2275   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    0.1946   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    0.2869   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    2.0094   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.8039    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    2.0390    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    2.2323   -0.4453 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 15 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 11  3  1  0
 31 13  1  0
 26 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  6
 15 43  1  6
 16 44  1  0
 16 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  6
 28 52  1  0
 29 53  1  6
 30 54  1  0
 31 55  1  1
 32 56  1  0
M  END

HEADER    PROTEIN                                 06-OCT-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-20         0                                  
HETATM    1  H   UNK     0       9.336  -6.930   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      10.669  -9.240   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      10.669 -12.320   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       5.335 -12.320   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       5.335  -9.240   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       7.515 -17.457   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       8.206 -16.260   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       5.335 -15.400   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       2.667 -20.020   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0       4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       2.461 -25.410   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.001 -26.950   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.541 -25.410   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       1.334 -25.410   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.334 -20.790   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -0.000 -20.020   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      -1.897 -21.766   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.001 -22.330   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.437 -24.434   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0       1.334 -17.710   0.000  0.00  0.00           H+0
HETATM   47  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   48  H   UNK     0       0.000 -18.480   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0       2.667 -15.400   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0       0.000 -15.400   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0       4.001 -17.710   0.000  0.00  0.00           H+0
HETATM   55  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0       4.001 -13.090   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    3   12                                                  
CONECT   12   11                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   21   53                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   45                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   26   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   25   38                                                  
CONECT   38   37                                                            
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   22   46   47   49                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   45   50   51   53                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   49   19   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    NP0001736
HETATM    1  C1  UNL     1      -3.931  -0.500  -2.496  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.250  -0.170  -1.314  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.931   0.093  -0.145  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.313   0.011  -0.216  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.124   0.244   0.860  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.568   0.147   0.743  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.177  -0.208  -0.554  1.00  0.00           C  
HETATM    8  O2  UNL     1      -8.270   0.371   1.760  1.00  0.00           O  
HETATM    9  C7  UNL     1      -5.511   0.572   2.044  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.151   0.660   2.141  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.310   0.421   1.037  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.979   0.511   1.150  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.918   0.348   0.305  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.082  -0.636   0.859  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.180  -0.657   0.335  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.168  -0.381   1.461  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.495  -0.376   1.046  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.165  -1.421   0.468  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.570  -2.488   0.279  1.00  0.00           O  
HETATM   20  C14 UNL     1       5.568  -1.259   0.084  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.235  -0.071   0.293  1.00  0.00           C  
HETATM   22  C16 UNL     1       7.556   0.130  -0.052  1.00  0.00           C  
HETATM   23  C17 UNL     1       8.254  -0.885  -0.628  1.00  0.00           C  
HETATM   24  O7  UNL     1       9.601  -0.678  -0.979  1.00  0.00           O  
HETATM   25  C18 UNL     1       7.628  -2.084  -0.854  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.288  -2.281  -0.503  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.411   0.205  -0.852  1.00  0.00           C  
HETATM   28  O8  UNL     1       0.766  -0.367  -1.963  1.00  0.00           O  
HETATM   29  C21 UNL     1       0.994   1.627  -0.683  1.00  0.00           C  
HETATM   30  O9  UNL     1       2.015   2.452  -0.238  1.00  0.00           O  
HETATM   31  C22 UNL     1      -0.179   1.684   0.243  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.089   2.609  -0.272  1.00  0.00           O  
HETATM   33  H1  UNL     1      -3.159  -0.533  -3.310  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.448  -1.480  -2.388  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.626   0.315  -2.783  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.807  -0.248  -1.151  1.00  0.00           H  
HETATM   37  H5  UNL     1      -9.271  -0.371  -0.393  1.00  0.00           H  
HETATM   38  H6  UNL     1      -7.744  -1.126  -0.972  1.00  0.00           H  
HETATM   39  H7  UNL     1      -8.030   0.675  -1.230  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.100   0.768   2.929  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.639   0.916   3.061  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.158   0.078  -0.716  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.381  -1.721   0.015  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.952   0.650   1.873  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.992  -1.065   2.316  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.679   0.737   0.752  1.00  0.00           H  
HETATM   47  H15 UNL     1       8.002   1.115   0.155  1.00  0.00           H  
HETATM   48  H16 UNL     1      10.045   0.212  -0.805  1.00  0.00           H  
HETATM   49  H17 UNL     1       8.201  -2.880  -1.314  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.814  -3.227  -0.687  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.491   0.195  -1.099  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.633   0.287  -2.683  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.714   2.009  -1.709  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.841   2.804   0.682  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.095   2.039   1.255  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.971   2.232  -0.445  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   36
CONECT    5    6    9    9
CONECT    6    7    8    8
CONECT    7   37   38   39
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12
CONECT   12   13
CONECT   13   14   31   42
CONECT   14   15
CONECT   15   16   27   43
CONECT   16   17   44   45
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   26
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   24   25
CONECT   24   48
CONECT   25   26   26   49
CONECT   26   50
CONECT   27   28   29   51
CONECT   28   52
CONECT   29   30   31   53
CONECT   30   54
CONECT   31   32   55
CONECT   32   56
END

NP0001736
     RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
   -3.9307   -0.5001   -2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -0.1700   -1.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    0.0931   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    0.0108   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1238    0.2444    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5685    0.1472    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1772   -0.2083   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2704    0.3710    1.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112    0.5716    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    0.6597    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.4206    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    0.5112    1.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    0.3476    0.3055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0818   -0.6358    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -0.6573    0.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1678   -0.3806    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -0.3765    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -1.4212    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -2.4884    0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680   -1.2594    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354   -0.0707    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564    0.1295   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -0.8845   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6007   -0.6780   -0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278   -2.0839   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -2.2815   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    0.2051   -0.8523 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7662   -0.3668   -1.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.6265   -0.6834 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0153    2.4524   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    1.6836    0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0887    2.6093   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -0.5330   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -1.4796   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260    0.3147   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066   -0.2483   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2712   -0.3711   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7435   -1.1262   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0299    0.6750   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0997    0.7675    2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    0.9157    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.0780   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -1.7209    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.6500    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.0650    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    0.7365    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0025    1.1149    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446    0.2123   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008   -2.8796   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141   -3.2275   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    0.1946   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    0.2869   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    2.0094   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.8039    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    2.0390    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    2.2323   -0.4453 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 15 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 11  3  1  0
 31 13  1  0
 26 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  6
 15 43  1  6
 16 44  1  0
 16 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  6
 28 52  1  0
 29 53  1  6
 30 54  1  0
 31 55  1  1
 32 56  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-6-(4-Acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₂₂H₂₄O₁₀

Average Mass

448.4240 Da

Monoisotopic Mass

448.13695 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC([H])([H])[H])C([H])=C(C([H])=C2[H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C22H24O10/c1-11(23)13-5-8-15(16(9-13)29-2)31-22-20(27)19(26)18(25)17(32-22)10-30-21(28)12-3-6-14(24)7-4-12/h3-9,17-20,22,24-27H,10H2,1-2H3/t17-,18-,19+,20-,22-/m1/s1

InChI Key

RAVXJUVWDPLEKN-OUUKCGNVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400Mz MHz, DMSO, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400Mz, DMSO, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-10-06	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Belamcanda chinensis	KNApSAcK Database	22123792
Iris domestica	Plant	KNApSAcK

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
Alkyl-phenylketone
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Acetophenone
Benzoic acid or derivatives
Phenylketone
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Ketone
Carboxylic acid ester
Secondary alcohol
Ether
Carboxylic acid derivative
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Alcohol
Organic oxide
Aldehyde
Hydrocarbon derivative
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	1.09	ALOGPS
logP	0.99	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.85 m³·mol⁻¹	ChemAxon
Polarizability	44.16 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

Not Available

Chemspider ID

9480405

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11305429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Monthakantirat O, De-Eknamkul W, Umehara K, Yoshinaga Y, Miyase T, Warashina T, Noguchi H: Phenolic constituents of the rhizomes of the Thai medicinal plant Belamcanda chinensis with proliferative activity for two breast cancer cell lines. J Nat Prod. 2005 Mar;68(3):361-4. doi: 10.1021/np040175c. [PubMed:15787436 ]

Showing NP-Card for Belalloside B (NP0001736)

MOL for NP0001736 (Belalloside B)

3D MOL for NP0001736 (Belalloside B)

3D SDF for NP0001736 (Belalloside B)

3D-SDF for NP0001736 (Belalloside B)

PDB for NP0001736 (Belalloside B)

3D PDB for NP0001736 (Belalloside B)

SMILES for NP0001736 (Belalloside B)

INCHI for NP0001736 (Belalloside B)

Structure for NP0001736 (Belalloside B)

3D Structure for NP0001736 (Belalloside B)