NP-MRD: Showing NP-Card for isosalipurposide (NP0042908)

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Record Information

Version

2.0

Created at

2021-06-21 00:27:15 UTC

Updated at

2021-08-20 00:00:42 UTC

NP-MRD ID

NP0042908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isosalipurposide

Provided By

JEOL Database JEOL Logo

Description

Phlorizin chalcone, also known as isosalipurposide, belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Phlorizin chalcone is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. isosalipurposide is found in Cyclamen persicum, Helichrysum armenium, Helichrysum zivojinii, Hordeum vulgare, Macropidia fuliginosa, Paeonia lactiflora and Salix daphnoides. isosalipurposide was first documented in 2014 (PMID: 25183120). Based on a literature review very few articles have been published on phlorizin chalcone (PMID: 26028482).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102273D          

 53 55  0  0  0  0            999 V2000
   -0.6391   -1.8227   -3.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.6122   -2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -2.3032   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -2.9843   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -3.6895   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -3.2328    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -3.9200    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -5.0590    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -5.6976    3.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -5.5224    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617   -4.8330   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -0.6701   -2.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -0.6615   -3.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.4578   -4.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    0.1800   -3.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730    1.0410   -2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478    1.8794   -2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    1.0875   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    0.2529   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6953    1.1291   -3.8345 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2807    1.4009   -1.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4778    2.1398   -1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6308    1.6564    1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    1.1662    0.2791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1749    1.7467    1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1583   -1.8065   -4.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366    0.1542   -4.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925    1.7232   -3.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    1.7762   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5556    1.7490    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  2  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  8  9  1  0  0  0  0
 12  2  1  0  0  0  0
  2  1  2  0  0  0  0
 16 15  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
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  7  8  2  0  0  0  0
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 18 42  1  0  0  0  0
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  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
  9 36  1  0  0  0  0
 21 43  1  6  0  0  0
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M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
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    0.9855   -3.9200    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -5.0590    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -5.6976    3.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -5.5224    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617   -4.8330   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2491   -0.6615   -3.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5730    1.0410   -2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478    1.8794   -2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    1.0875   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    0.2529   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.3605   -0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    1.2525   -0.9105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0473    0.8661   -2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    1.6097   -2.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9026    1.2503   -4.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102273D          

 53 55  0  0  0  0            999 V2000
   -0.6391   -1.8227   -3.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.6122   -2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -2.3032   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7649   -3.6895   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -3.2328    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -3.9200    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -5.0590    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1749    1.7467    1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0366    0.1542   -4.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925    1.7232   -3.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    1.7762   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    2.2726   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    2.6729   -2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    1.2503   -4.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.6934   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -0.7490   -3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    0.3436   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    1.6272   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.9728   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    1.9911    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    0.1150    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.7490    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  2  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  8  9  1  0  0  0  0
 12  2  1  0  0  0  0
  2  1  2  0  0  0  0
 16 15  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 19 18  1  0  0  0  0
  3  4  2  0  0  0  0
 15 13  2  0  0  0  0
  4  5  1  0  0  0  0
 13 12  1  0  0  0  0
  5  6  2  0  0  0  0
 12 19  2  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 21 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
  7  8  2  0  0  0  0
 24 25  1  0  0  0  0
 21 20  1  0  0  0  0
 23 24  1  0  0  0  0
 18 42  1  0  0  0  0
 15 40  1  0  0  0  0
 14 39  1  0  0  0  0
 17 41  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
  9 36  1  0  0  0  0
 21 43  1  6  0  0  0
 26 48  1  1  0  0  0
 27 49  1  0  0  0  0
 28 50  1  6  0  0  0
 29 51  1  0  0  0  0
 30 52  1  1  0  0  0
 31 53  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 23 44  1  6  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C(O[H])C([H])=C2O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
WQCWELFQKXIPCN-JSYAWONVSA-N

> <FORMULA>
C21H22O10

> <MOLECULAR_WEIGHT>
434.397

> <EXACT_MASS>
434.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.06594409440269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
1.0579959289999998

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.579522008444338

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.144868376772811

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463094916

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
106.94500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phlorizin chalcone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.6391   -1.8227   -3.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.6122   -2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -2.3032   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -2.9843   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -3.6895   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -3.2328    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -3.9200    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -5.0590    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -5.6976    3.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -5.5224    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617   -4.8330   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -0.6701   -2.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -0.6615   -3.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.4578   -4.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5730    1.0410   -2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478    1.8794   -2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    1.0875   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    0.2529   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.3605   -0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    1.2525   -0.9105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0473    0.8661   -2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    1.6097   -2.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6953    1.1291   -3.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -0.2529   -3.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    1.4009   -1.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4778    2.1398   -1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    1.8870   -0.0400 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6308    1.6564    1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    1.1662    0.2791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1749    1.7467    1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -2.2304   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -3.0492   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -2.3339    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -3.5625    3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -6.4693    2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -6.4084    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -5.2030   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.8065   -4.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366    0.1542   -4.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925    1.7232   -3.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    1.7762   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    2.2726   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    2.6729   -2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    1.2503   -4.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.6934   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -0.7490   -3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    0.3436   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    1.6272   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.9728   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    1.9911    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    0.1150    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.7490    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  2  0
  8 10  1  0
 16 17  1  0
 10 11  2  0
 11  5  1  0
  8  9  1  0
 12  2  1  0
  2  1  2  0
 16 15  1  0
 19 20  1  0
  2  3  1  0
 19 18  1  0
  3  4  2  0
 15 13  2  0
  4  5  1  0
 13 12  1  0
  5  6  2  0
 12 19  2  0
  6  7  1  0
 13 14  1  0
 21 30  1  0
 30 28  1  0
 28 26  1  0
 26 23  1  0
 23 22  1  0
 22 21  1  0
 26 27  1  0
 28 29  1  0
 30 31  1  0
  7  8  2  0
 24 25  1  0
 21 20  1  0
 23 24  1  0
 18 42  1  0
 15 40  1  0
 14 39  1  0
 17 41  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 37  1  0
 11 38  1  0
  9 36  1  0
 21 43  1  6
 26 48  1  1
 27 49  1  0
 28 50  1  6
 29 51  1  0
 30 52  1  1
 31 53  1  0
 24 45  1  0
 24 46  1  0
 23 44  1  6
 25 47  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.639  -1.823  -3.790  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.222  -1.612  -2.727  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.855  -2.303  -1.463  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.298  -2.984  -1.390  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.765  -3.689  -0.188  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.493  -3.233   1.110  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.986  -3.920   2.222  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.759  -5.059   2.042  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.219  -5.698   3.155  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.055  -5.522   0.766  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.562  -4.833  -0.346  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.366  -0.670  -2.707  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.249  -0.662  -3.797  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.077  -1.458  -4.899  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.361   0.180  -3.808  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.573   1.041  -2.736  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.648   1.879  -2.703  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.684   1.087  -1.667  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.565   0.253  -1.667  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.696   0.361  -0.612  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.591   1.252  -0.911  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.047   0.866  -2.132  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.222   1.610  -2.457  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.695   1.129  -3.834  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.046  -0.253  -3.798  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.281   1.401  -1.368  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.478   2.140  -1.626  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.697   1.887  -0.040  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.631   1.656   1.028  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.388   1.166   0.279  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.175   1.747   1.466  0.00  0.00           O+0
HETATM   32  H   UNK     0      -1.543  -2.230  -0.629  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.951  -3.049  -2.259  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.095  -2.334   1.277  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.769  -3.563   3.225  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.739  -6.469   2.878  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.663  -6.408   0.614  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.800  -5.203  -1.341  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.158  -1.807  -4.883  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.037   0.154  -4.657  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.192   1.723  -3.493  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.858   1.776  -0.845  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.988   2.273  -1.003  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.964   2.673  -2.547  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.903   1.250  -4.581  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.570   1.693  -4.170  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.200  -0.749  -3.751  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.556   0.344  -1.264  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.982   1.627  -2.287  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.539   2.973  -0.062  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.488   1.991   0.693  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.591   0.115   0.518  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.556   1.749   2.118  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   12    1    3                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5   33                                                  
CONECT    5   11    4    6                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8   35                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8   36                                                       
CONECT   10    8   11   37                                                  
CONECT   11   10    5   38                                                  
CONECT   12    2   13   19                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   39                                                       
CONECT   15   16   13   40                                                  
CONECT   16   18   17   15                                                  
CONECT   17   16   41                                                       
CONECT   18   16   19   42                                                  
CONECT   19   20   18   12                                                  
CONECT   20   19   21                                                       
CONECT   21   30   22   20   43                                             
CONECT   22   23   21                                                       
CONECT   23   26   22   24   44                                             
CONECT   24   25   23   45   46                                             
CONECT   25   24   47                                                       
CONECT   26   28   23   27   48                                             
CONECT   27   26   49                                                       
CONECT   28   30   26   29   50                                             
CONECT   29   28   51                                                       
CONECT   30   21   28   31   52                                             
CONECT   31   30   53                                                       
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   21                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
   -0.6391   -1.8227   -3.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.6122   -2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -2.3032   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -2.9843   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -3.6895   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -3.2328    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -3.9200    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -5.0590    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -5.6976    3.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -5.5224    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617   -4.8330   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -0.6701   -2.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -0.6615   -3.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.4578   -4.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    0.1800   -3.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730    1.0410   -2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478    1.8794   -2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    1.0875   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    0.2529   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.3605   -0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    1.2525   -0.9105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0473    0.8661   -2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    1.6097   -2.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6953    1.1291   -3.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -0.2529   -3.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    1.4009   -1.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4778    2.1398   -1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    1.8870   -0.0400 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6308    1.6564    1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    1.1662    0.2791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1749    1.7467    1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -2.2304   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -3.0492   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -2.3339    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -3.5625    3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -6.4693    2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -6.4084    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -5.2030   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.8065   -4.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366    0.1542   -4.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925    1.7232   -3.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    1.7762   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    2.2726   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    2.6729   -2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    1.2503   -4.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.6934   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -0.7490   -3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    0.3436   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    1.6272   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.9728   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    1.9911    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    0.1150    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.7490    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  2  0
  8 10  1  0
 16 17  1  0
 10 11  2  0
 11  5  1  0
  8  9  1  0
 12  2  1  0
  2  1  2  0
 16 15  1  0
 19 20  1  0
  2  3  1  0
 19 18  1  0
  3  4  2  0
 15 13  2  0
  4  5  1  0
 13 12  1  0
  5  6  2  0
 12 19  2  0
  6  7  1  0
 13 14  1  0
 21 30  1  0
 30 28  1  0
 28 26  1  0
 26 23  1  0
 23 22  1  0
 22 21  1  0
 26 27  1  0
 28 29  1  0
 30 31  1  0
  7  8  2  0
 24 25  1  0
 21 20  1  0
 23 24  1  0
 18 42  1  0
 15 40  1  0
 14 39  1  0
 17 41  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 37  1  0
 11 38  1  0
  9 36  1  0
 21 43  1  6
 26 48  1  1
 27 49  1  0
 28 50  1  6
 29 51  1  0
 30 52  1  1
 31 53  1  0
 24 45  1  0
 24 46  1  0
 23 44  1  6
 25 47  1  0
M  END

View in JSmol

Synonyms

Value	Source
Chalcone 2'-O-glucoside	ChEBI
Isosalipurposide	ChEBI
Iso-salipurposide	MeSH

Chemical Formula

C₂₁H₂₂O₁₀

Average Mass

434.3970 Da

Monoisotopic Mass

434.12130 Da

IUPAC Name

(2E)-1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

phlorizin chalcone

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C(O[H])C([H])=C2O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1

InChI Key

WQCWELFQKXIPCN-JSYAWONVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acacia dealbata	KNApSAcK Database	22123792
Acacia saligna	KNApSAcK Database	22123792
Aeschynanthus spp.	KNApSAcK Database	22123792
Asystasia gangetica	KNApSAcK Database	22123792
Cyclamen persicum	LOTUS Database	35616633
Cyrtandra pendula	KNApSAcK Database	22123792
Dianthus caryophyllus	KNApSAcK Database	22123792
Helichrysum arenarium	KNApSAcK Database	22123792
Helichrysum armenium	LOTUS Database	35616633
Helichrysum bracteatum	KNApSAcK Database	22123792
Helichrysum graveolen	KNApSAcK Database	22123792
Helichrysum maracandicum	KNApSAcK Database	22123792
Helichrysum zivojinii	JEOL database	Aljancic, I.S., et al., Phytochem. 98, 190 (2014)
Hordeum vulgare	LOTUS Database	35616633
Macropidia fuliginosa	-	KNApSAcK
Nymphaea caerulea	KNApSAcK Database	22123792
Oenothera hookeri	KNApSAcK Database	22123792
Paeonia lactiflora	LOTUS Database	35616633
Paeonia potaninii var. trollioides	KNApSAcK Database	22123792
Potentilla spp.	KNApSAcK Database	22123792
Ruellia spp	KNApSAcK Database	22123792
Salix arbusculoides	KNApSAcK Database	22123792
Salix daphnoides	Plant	KNApSAcK
Salix interior	KNApSAcK Database	22123792
Salix purpurea	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Phenol ether
Resorcinol
Phenoxy compound
Styrene
Aryl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:80486 )
monosaccharide derivative (CHEBI:80486 )
resorcinols (CHEBI:80486 )
chalcones (CHEBI:80486 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	771.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2637 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.390 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	0.46	ALOGPS
logP	1.06	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.94 m³·mol⁻¹	ChemAxon
Polarizability	42.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

C00007881

Chemspider ID

20120073

KEGG Compound ID

C16406

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

80486

Good Scents ID

rw1416931

References

General References

Ghribia L, Ghouilaa H, Omrib A, Besbesb M, Janneta HB: Antioxidant and anti-acetylcholinesterase activities of extracts and secondary metabolites from Acacia cyanophylla. Asian Pac J Trop Biomed. 2014 May;4(Suppl 1):S417-23. doi: 10.12980/APJTB.4.2014C1038. [PubMed:25183120 ]
Han JY, Cho SS, Yang JH, Kim KM, Jang CH, Park DE, Bang JS, Jung YS, Ki SH: The chalcone compound isosalipurposide (ISPP) exerts a cytoprotective effect against oxidative injury via Nrf2 activation. Toxicol Appl Pharmacol. 2015 Aug 15;287(1):77-85. doi: 10.1016/j.taap.2015.05.015. Epub 2015 May 29. [PubMed:26028482 ]
Aljancic, I.S., et al. (2014). Aljancic, I.S., et al., Phytochem. 98, 190 (2014). Phytochem..

Showing NP-Card for isosalipurposide (NP0042908)

MOL for NP0042908 (isosalipurposide)

3D MOL for NP0042908 (isosalipurposide)

3D SDF for NP0042908 (isosalipurposide)

3D-SDF for NP0042908 (isosalipurposide)

PDB for NP0042908 (isosalipurposide)

3D PDB for NP0042908 (isosalipurposide)

SMILES for NP0042908 (isosalipurposide)

INCHI for NP0042908 (isosalipurposide)

Structure for NP0042908 (isosalipurposide)

3D Structure for NP0042908 (isosalipurposide)