NP-MRD: Showing NP-Card for Eriodictyol-7-O-glucoside (NP0043869)

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Record Information

Version

1.0

Created at

2021-06-22 17:26:41 UTC

Updated at

2021-06-22 17:26:41 UTC

NP-MRD ID

NP0043869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eriodictyol-7-O-glucoside

Description

Eriodictyol-7-O-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Eriodictyol-7-O-glucoside is found in Acer pictum, Arnica longifolia, Balanophora harlandii, Balanophora tobiracola, Bidens bipinnata, Buddleja parviflora, Buphthalmum salicifolium, Coleogyne ramosissima, Dracocephalum tanguticum, Elsholtzia bodinieri, Lophophytum spp., Malus pumila, Mentha aquatica , Miscanthus sinensis, Phlomis nissolii, Phyllanthus emblica , Pyrus communis , Viscum articulatum, Viscum coloratum and Viscum coloratum (KOMAR) NAKAI . It was first documented in 2017 (PMID: 27719955). Based on a literature review very few articles have been published on Eriodictyol-7-O-glucoside (PMID: 33131954) (PMID: 32883197) (PMID: 30309564) (PMID: 30274312).

Structure

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


  Mrv1652306222119262D          

 32 35  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   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
    2.8579    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   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
   -0.7145   -0.4125    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
   -1.4289    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
    0.0000    0.8250    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
   -2.1434   -0.4125    0.0000 O   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  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 17 22  1  6  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
  2 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END

NP0043869
     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.7926    2.0248    3.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    1.1307    2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    0.1976    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593    0.3795    0.2841 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1949   -0.2125   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794    0.6067   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    0.1464   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110   -1.1906   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808   -1.7125   -1.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292   -2.0527   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898   -3.3839   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424   -1.5538   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -0.0524   -0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    0.3085    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.0898   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.4370    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.1738   -0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    0.4375   -0.3870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0773   -0.7226   -0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -0.4140    0.4621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1441   -1.5855    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305   -1.9359   -0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454    0.7685   -0.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7673    1.9217    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584    1.0241   -1.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6489   -0.0869   -2.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804    1.3383   -1.4028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8464    2.6447   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    1.0159    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    1.2581    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    1.8377    3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.8999    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.8448    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    0.4683    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    1.4929    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    1.6726   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    0.7827   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655   -1.0979   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -4.1022   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -2.1808   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.3693   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.8678    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.1518    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -2.4519    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723   -1.2685    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863   -1.7505   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568    0.5679   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738    1.6948    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    1.8919   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826    0.1415   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.1993   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160    3.2259   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    1.3175    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    2.0423    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  5  1  0
 32 14  1  0
 27 18  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 18 42  1  1
 20 43  1  1
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  6
 24 48  1  0
 25 49  1  6
 26 50  1  0
 27 51  1  6
 28 52  1  0
 29 53  1  0
 31 54  1  0
M  END


  Mrv1652306222119262D          

 32 35  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   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
    2.8579    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   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
   -0.7145   -0.4125    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
   -1.4289    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
    0.0000    0.8250    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
   -2.1434   -0.4125    0.0000 O   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  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 17 22  1  6  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
  2 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1

> <INCHI_KEY>
RAFHNDRXYHOLSH-SFTVRKLSSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.396

> <EXACT_MASS>
450.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.4710190613103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
0.2634746353333332

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.314679406597454

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.536152802860736

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
105.41510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043869
     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.7926    2.0248    3.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    1.1307    2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    0.1976    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593    0.3795    0.2841 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1949   -0.2125   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794    0.6067   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    0.1464   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110   -1.1906   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808   -1.7125   -1.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292   -2.0527   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898   -3.3839   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424   -1.5538   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -0.0524   -0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    0.3085    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.0898   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.4370    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.1738   -0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    0.4375   -0.3870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0773   -0.7226   -0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -0.4140    0.4621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1441   -1.5855    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305   -1.9359   -0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454    0.7685   -0.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7673    1.9217    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584    1.0241   -1.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6489   -0.0869   -2.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804    1.3383   -1.4028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8464    2.6447   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    1.0159    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    1.2581    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    1.8377    3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.8999    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.8448    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    0.4683    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    1.4929    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    1.6726   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    0.7827   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655   -1.0979   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -4.1022   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -2.1808   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.3693   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.8678    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.1518    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -2.4519    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723   -1.2685    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863   -1.7505   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568    0.5679   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738    1.6948    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    1.8919   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826    0.1415   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.1993   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160    3.2259   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    1.3175    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    2.0423    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  5  1  0
 32 14  1  0
 27 18  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 18 42  1  1
 20 43  1  1
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  6
 24 48  1  0
 25 49  1  6
 26 50  1  0
 27 51  1  6
 28 52  1  0
 29 53  1  0
 31 54  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9    1   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   16                                                            
CONECT   24   15                                                            
CONECT   25    2   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32   27                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    NP0043869
HETATM    1  O1  UNL     1       2.793   2.025   3.013  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.701   1.131   2.172  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.817   0.198   1.783  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.959   0.379   0.284  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.195  -0.212  -0.239  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.279   0.607  -0.464  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.493   0.146  -0.955  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.611  -1.191  -1.228  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.781  -1.713  -1.714  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.529  -2.053  -1.011  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.690  -3.384  -1.297  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.342  -1.554  -0.523  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.799  -0.052  -0.337  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.561   0.308   0.210  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.396   0.090  -0.471  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.871   0.437   0.039  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.973   0.174  -0.729  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.280   0.437  -0.387  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.077  -0.723  -0.342  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.177  -0.414   0.462  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.144  -1.586   0.546  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.630  -1.936  -0.703  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.945   0.769  -0.073  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.767   1.922   0.672  1.00  0.00           O  
HETATM   25  C17 UNL     1      -5.458   1.024  -1.476  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.649  -0.087  -2.298  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.980   1.338  -1.403  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.846   2.645  -0.946  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.941   1.016   1.267  1.00  0.00           C  
HETATM   30  C20 UNL     1       0.229   1.258   2.000  1.00  0.00           C  
HETATM   31  O11 UNL     1       0.106   1.838   3.226  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.436   0.900   1.453  1.00  0.00           C  
HETATM   33  H1  UNL     1       3.507  -0.845   1.975  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.756   0.468   2.320  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.013   1.493   0.117  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.194   1.673  -0.250  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.341   0.783  -1.131  1.00  0.00           H  
HETATM   38  H6  UNL     1       9.566  -1.098  -1.873  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.016  -4.102  -1.194  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.481  -2.181  -0.341  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.441  -0.369  -1.446  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.352   0.868   0.623  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.847  -0.152   1.486  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.598  -2.452   0.977  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.972  -1.268   1.219  1.00  0.00           H  
HETATM   46  H14 UNL     1      -7.586  -1.750  -0.801  1.00  0.00           H  
HETATM   47  H15 UNL     1      -7.057   0.568  -0.066  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.674   1.695   1.642  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.973   1.892  -1.947  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.683   0.141  -3.248  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.568   1.199  -2.420  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.916   3.226  -1.744  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.898   1.318   1.735  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.832   2.042   3.840  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4   33   34
CONECT    4    5   13   35
CONECT    5    6    6   12
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   10
CONECT    9   38
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   40
CONECT   13   14
CONECT   14   15   15   32
CONECT   15   16   41
CONECT   16   17   29   29
CONECT   17   18
CONECT   18   19   27   42
CONECT   19   20
CONECT   20   21   23   43
CONECT   21   22   44   45
CONECT   22   46
CONECT   23   24   25   47
CONECT   24   48
CONECT   25   26   27   49
CONECT   26   50
CONECT   27   28   51
CONECT   28   52
CONECT   29   30   53
CONECT   30   31   32   32
CONECT   31   54
END

NP0043869
     RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
    2.7926    2.0248    3.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    1.1307    2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    0.1976    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593    0.3795    0.2841 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1949   -0.2125   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794    0.6067   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    0.1464   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110   -1.1906   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808   -1.7125   -1.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292   -2.0527   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898   -3.3839   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424   -1.5538   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -0.0524   -0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    0.3085    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.0898   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.4370    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.1738   -0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    0.4375   -0.3870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0773   -0.7226   -0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -0.4140    0.4621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1441   -1.5855    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305   -1.9359   -0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454    0.7685   -0.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7673    1.9217    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584    1.0241   -1.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6489   -0.0869   -2.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804    1.3383   -1.4028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8464    2.6447   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    1.0159    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    1.2581    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    1.8377    3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.8999    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.8448    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    0.4683    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    1.4929    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    1.6726   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    0.7827   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655   -1.0979   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -4.1022   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -2.1808   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.3693   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.8678    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.1518    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -2.4519    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723   -1.2685    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863   -1.7505   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568    0.5679   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738    1.6948    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    1.8919   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826    0.1415   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.1993   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160    3.2259   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    1.3175    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    2.0423    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  5  1  0
 32 14  1  0
 27 18  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 18 42  1  1
 20 43  1  1
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  6
 24 48  1  0
 25 49  1  6
 26 50  1  0
 27 51  1  6
 28 52  1  0
 29 53  1  0
 31 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₁

Average Mass

450.3960 Da

Monoisotopic Mass

450.11621 Da

IUPAC Name

(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1

InChI Key

RAFHNDRXYHOLSH-SFTVRKLSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pyridine-d5, 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
Acer pictum subsp. Mono	LOTUS Database	35616633
Arnica longifolia	LOTUS Database	35616633
Balanophora harlandii	LOTUS Database	35616633
Balanophora tobiracola	LOTUS Database	35616633
Bidens bipinnata	LOTUS Database	35616633
Buddleja parviflora	LOTUS Database	35616633
Buphthalmum salicifolium	LOTUS Database	35616633
Coleogyne ramosissima	LOTUS Database	35616633
Dracocephalum tanguticum	LOTUS Database	35616633
Elsholtzia bodinieri	Plant	KNApSAcK
Lophophytum spp.	Plant	KNApSAcK
Malus pumila	LOTUS Database	35616633
Mentha aquatica	Plant	KNApSAcK
Miscanthus sinensis	Plant	KNApSAcK
Phlomis nissolii	LOTUS Database	35616633
Phyllanthus emblica	Plant	KNApSAcK
Pyrus communis	Plant	KNApSAcK
Viscum articulatum	LOTUS Database	35616633
Viscum coloratum	LOTUS Database	35616633
Viscum coloratum (KOMAR) NAKAI	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Catechol
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Oxane
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0	ALOGPS
logP	0.26	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.42 m³·mol⁻¹	ChemAxon
Polarizability	43.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

10186421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13254473

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Blunder M, Orthaber A, Bauer R, Bucar F, Kunert O: Efficient identification of flavones, flavanones and their glycosides in routine analysis via off-line combination of sensitive NMR and HPLC experiments. Food Chem. 2017 Mar 1;218:600-609. doi: 10.1016/j.foodchem.2016.09.077. Epub 2016 Sep 13. [PubMed:27719955 ]
Tsiokanos E, Tsafantakis N, Termentzi A, Aligiannis N, Skaltsounis LA, Fokialakis N: Phytochemical characteristics of bergamot oranges from the Ionian islands of Greece: A multi-analytical approach with emphasis in the distribution of neohesperidose flavanones. Food Chem. 2021 May 1;343:128400. doi: 10.1016/j.foodchem.2020.128400. Epub 2020 Oct 15. [PubMed:33131954 ]
Mubashir N, Fatima R, Naeem S: Identification of Novel Phyto-chemicals from Ocimum basilicum for the Treatment of Parkinson's Disease using In Silico Approach. Curr Comput Aided Drug Des. 2020;16(4):420-434. doi: 10.2174/1573409915666190503113617. [PubMed:32883197 ]
Sonmezdag AS, Kelebek H, Selli S: Effect of hulling methods and roasting treatment on phenolic compounds and physicochemical properties of cultivars 'Ohadi' and 'Uzun' pistachios (Pistacia vera L.). Food Chem. 2019 Jan 30;272:418-426. doi: 10.1016/j.foodchem.2018.08.065. Epub 2018 Aug 17. [PubMed:30309564 ]
Ho KV, Lei Z, Sumner LW, Coggeshall MV, Hsieh HY, Stewart GC, Lin CH: Identifying Antibacterial Compounds in Black Walnuts (Juglans nigra) Using a Metabolomics Approach. Metabolites. 2018 Sep 29;8(4). pii: metabo8040058. doi: 10.3390/metabo8040058. [PubMed:30274312 ]

Showing NP-Card for Eriodictyol-7-O-glucoside (NP0043869)

MOL for NP0043869 (Eriodictyol-7-O-glucoside)

3D MOL for NP0043869 (Eriodictyol-7-O-glucoside)

3D SDF for NP0043869 (Eriodictyol-7-O-glucoside)

3D-SDF for NP0043869 (Eriodictyol-7-O-glucoside)

PDB for NP0043869 (Eriodictyol-7-O-glucoside)

3D PDB for NP0043869 (Eriodictyol-7-O-glucoside)

SMILES for NP0043869 (Eriodictyol-7-O-glucoside)

INCHI for NP0043869 (Eriodictyol-7-O-glucoside)

Structure for NP0043869 (Eriodictyol-7-O-glucoside)

3D Structure for NP0043869 (Eriodictyol-7-O-glucoside)