NP-MRD: Showing NP-Card for Physcion 1-O-beta-D-glucoside (NP0139200)

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Record Information

Version

2.0

Created at

2022-06-29 19:43:40 UTC

Updated at

2022-06-29 19:43:40 UTC

NP-MRD ID

NP0139200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Physcion 1-O-beta-D-glucoside

Description

26296-54-8 Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Physcion 1-O-beta-D-glucoside is found in Rheum australe, Rheum palmatum and Senna obtusifolia. Based on a literature review very few articles have been published on 26296-54-8.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221432D          

 32 35  0  0  1  0            999 V2000
    5.0013   -0.4125    0.0000 C   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
    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 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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 11 18  1  1  0  0  0
 10 19  1  6  0  0  0
  5 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
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    7.7698    1.5584    2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    0.7782    1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503    0.6473    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.2646    1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    1.1526    1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    1.8023    2.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    0.3784    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -0.2416   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -0.1236   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -1.0570   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -1.6176   -2.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -1.2212   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -1.9969   -2.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -2.1480   -2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -2.9939   -3.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -1.5299   -1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -0.7464   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -0.1044    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -0.1016    0.2361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8517    1.2325    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310    1.1776   -0.4399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7535    2.5515   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    2.4529   -1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633    0.2367    0.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2137   -0.9569   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -0.0935    1.7004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5453    0.9620    2.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311   -0.5176    1.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7523   -1.8843    1.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -0.6111   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.2021    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.7508    1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    2.5950    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8754    1.5865    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741    1.1568    3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    1.8712    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    1.9157    2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -0.6260   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -2.4894   -3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -3.8218   -3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -2.4081   -4.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -3.4636   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -1.6636   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -0.6953   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    0.7738   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676    3.1650   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    3.0559    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0253    2.5149   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9897    0.6559    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581   -0.7003   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9384   -0.9693    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    0.5622    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.0468    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -2.2648    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  2  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  7 31  1  0
 31 32  2  0
 31 30  1  0
 30 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12 10  1  0
 10 11  2  0
  4  3  1  0
 17 30  1  0
 28 19  1  0
 10  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  9 38  1  0
  6 37  1  0
  4 36  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  6
 21 45  1  6
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  1
 25 50  1  0
 26 51  1  1
 27 52  1  0
 28 53  1  1
 29 54  1  0
M  END


  Mrv1652306292221432D          

 32 35  0  0  1  0            999 V2000
    5.0013   -0.4125    0.0000 C   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
    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 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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 11 18  1  1  0  0  0
 10 19  1  6  0  0  0
  5 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
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1

> <INCHI_KEY>
WLXGUTUUWXVZNM-DQMLXFRHSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.408

> <EXACT_MASS>
446.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.98524117293702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-3-methoxy-6-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.0492574616666657

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200141800226163

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.109569118182241

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462484293

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
108.76159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-methoxy-6-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione

> <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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -0.000   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   11                                                            
CONECT   19   10                                                            
CONECT   20    5   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23    4   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   22   30                                                  
CONECT   30   29                                                            
CONECT   31   27   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
Physcion 8-O-beta-D-monoglucoside	Kegg
Physcion 8-O-b-D-monoglucoside	Generator
Physcion 8-O-β-D-monoglucoside	Generator

Chemical Formula

C₂₂H₂₂O₁₀

Average Mass

446.4080 Da

Monoisotopic Mass

446.12130 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O

InChI Identifier

InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1

InChI Key

WLXGUTUUWXVZNM-DQMLXFRHSA-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

Species Name	Source	Reference
Rheum australe	LOTUS Database	35616633
Rheum palmatum	LOTUS Database	35616633
Senna obtusifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

anthraquinone (CHEBI:8185 )
Anthracenes and phenanthrenes (C10384 )
Anthraquinone type (C10384 )

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

C00002850

Chemspider ID

23327231

KEGG Compound ID

C10384

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319323

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Physcion 1-O-beta-D-glucoside (NP0139200)

MOL for NP0139200 (Physcion 1-O-beta-D-glucoside)

3D MOL for NP0139200 (Physcion 1-O-beta-D-glucoside)

3D SDF for NP0139200 (Physcion 1-O-beta-D-glucoside)

3D-SDF for NP0139200 (Physcion 1-O-beta-D-glucoside)

PDB for NP0139200 (Physcion 1-O-beta-D-glucoside)

3D PDB for NP0139200 (Physcion 1-O-beta-D-glucoside)

SMILES for NP0139200 (Physcion 1-O-beta-D-glucoside)

INCHI for NP0139200 (Physcion 1-O-beta-D-glucoside)

Structure for NP0139200 (Physcion 1-O-beta-D-glucoside)

3D Structure for NP0139200 (Physcion 1-O-beta-D-glucoside)