NP-MRD: Showing NP-Card for Diosmin (NP0043865)

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Record Information

Version

1.0

Created at

2021-06-22 17:26:30 UTC

Updated at

2024-04-19 10:00:04 UTC

NP-MRD ID

NP0043865

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diosmin

Description

Diosmin, also known as daflon or neodiosmin, 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. Thus, diosmin is considered to be a flavonoid. Diosmin is found in Abies nephrolepis, Agathosma betulina, Angelica gigas, Asyneuma argutum, Campanula patula, Campanula persicifolia, Citrus glauca, Citrus maxima, Helichrysum arenarium, Hyssopus officinalis, Bryophyllum pinnatum , Meehania urticifolia, Mentha piperita, Mentha spicata, Sechium edule and Toddalia asiatica. It was first documented in 2015 (PMID: 25620156). Based on a literature review very few articles have been published on Diosmin (PMID: 27719955) (PMID: 25821971).

Structure

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


  Mrv1652306222119262D          

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  5 41  1  1  0  0  0
  4 42  1  1  0  0  0
  3 43  1  6  0  0  0
M  END

NP0043865
     RDKit          3D

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M  END


  Mrv1652306222119262D          

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    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
    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  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
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 36  1  0  0  0  0
 19 37  1  0  0  0  0
 13 38  1  1  0  0  0
 12 39  1  6  0  0  0
 11 40  1  1  0  0  0
  5 41  1  1  0  0  0
  4 42  1  1  0  0  0
  3 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0043865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
GZSOSUNBTXMUFQ-YFAPSIMESA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.5447

> <EXACT_MASS>
608.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.9324761551109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.44297590433333345

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.548643089597583

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.311649827960178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
142.39109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diosmin

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043865
     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    9.4656    1.5949   -4.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2341    0.8991   -4.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4450    0.9635   -3.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565    1.6943   -2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744    1.7667   -1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716    1.1202   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401    1.1827    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    1.9090    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    1.9719    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    2.6328    3.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    1.2565    2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    1.2446    3.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.9961    4.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    0.5460    3.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.1988    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.8877    2.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -1.6801    1.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9175   -1.1813    0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -1.4373    1.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8689   -0.2422    1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619    0.3955    0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899   -0.3673   -0.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7401   -0.4970   -1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    0.7420   -1.9741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0950    0.5059   -3.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    1.5842   -2.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4176    2.8931   -2.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4919    1.6318   -0.6725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7717    2.1207   -0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5936    0.2251   -0.1642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2900   -0.5401   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -2.1190    2.8620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9200   -2.4224    3.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -3.4424    2.4650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8694   -4.2704    3.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -3.1362    1.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548   -4.0158    0.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.1844    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895    0.5402    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.5323    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    0.3812   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347    0.3065   -3.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -0.4342   -4.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9978    1.4654   -5.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434    1.2474   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389    2.6684   -4.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8087    2.2053   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    2.3570   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    2.4725    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    1.9825    5.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.5250    4.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.6845    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -2.1963    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796    0.4428    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138   -0.5884    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -1.3698    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    1.3069   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -0.4532   -3.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.4100   -3.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966    1.2935   -4.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4501    1.2445   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146    3.4605   -2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    2.2922    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4495    1.5314   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1179    0.1814    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5965   -1.3865   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -1.5315    3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -2.5539    4.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -3.9358    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -5.0025    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -3.3148    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -4.1945    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -0.7397    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104   -0.1222   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -0.9305   -4.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 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
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 36 17  1  0
 30 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  8 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  6
 19 53  1  6
 20 54  1  0
 20 55  1  0
 22 56  1  1
 24 57  1  1
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  6
 27 62  1  0
 28 63  1  1
 29 64  1  0
 30 65  1  1
 31 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  6
 35 70  1  0
 36 71  1  1
 37 72  1  0
 38 73  1  0
 41 74  1  0
 43 75  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     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26                                                            
CONECT   28   24   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31   35                                                       
CONECT   35   34                                                            
CONECT   36   30                                                            
CONECT   37   19                                                            
CONECT   38   13                                                            
CONECT   39   12                                                            
CONECT   40   11                                                            
CONECT   41    5                                                            
CONECT   42    4                                                            
CONECT   43    3                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    NP0043865
HETATM    1  C1  UNL     1       9.466   1.595  -4.572  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.234   0.899  -4.542  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.445   0.963  -3.396  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.856   1.694  -2.310  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.074   1.767  -1.155  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.872   1.120  -1.048  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.040   1.183   0.143  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.409   1.909   1.248  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.614   1.972   2.394  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.951   2.633   3.397  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.426   1.257   2.353  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.569   1.245   3.417  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.968   1.996   4.538  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.416   0.546   3.366  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.032  -0.199   2.240  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.171  -0.888   2.275  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.720  -1.680   1.275  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.917  -1.181   0.774  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.032  -1.437   1.528  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.869  -0.242   1.824  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.362   0.396   0.715  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.190  -0.367  -0.060  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.740  -0.497  -1.376  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.547   0.742  -1.974  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.095   0.506  -3.400  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.794   1.584  -2.015  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.418   2.893  -2.316  1.00  0.00           O  
HETATM   28  C20 UNL     1      -6.492   1.632  -0.672  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.772   2.121  -0.875  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.594   0.225  -0.164  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.290  -0.540  -1.095  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.705  -2.119   2.862  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.920  -2.422   3.462  1.00  0.00           O  
HETATM   34  C23 UNL     1      -2.060  -3.442   2.465  1.00  0.00           C  
HETATM   35  O12 UNL     1      -1.869  -4.270   3.543  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.833  -3.136   1.682  1.00  0.00           C  
HETATM   37  O13 UNL     1      -0.655  -4.016   0.623  1.00  0.00           O  
HETATM   38  C25 UNL     1       1.895  -0.184   1.175  1.00  0.00           C  
HETATM   39  C26 UNL     1       3.089   0.540   1.228  1.00  0.00           C  
HETATM   40  O14 UNL     1       3.896   0.532   0.187  1.00  0.00           O  
HETATM   41  C27 UNL     1       5.467   0.381  -2.161  1.00  0.00           C  
HETATM   42  C28 UNL     1       6.235   0.306  -3.303  1.00  0.00           C  
HETATM   43  O15 UNL     1       5.803  -0.434  -4.384  1.00  0.00           O  
HETATM   44  H1  UNL     1       9.998   1.465  -5.516  1.00  0.00           H  
HETATM   45  H2  UNL     1      10.143   1.247  -3.744  1.00  0.00           H  
HETATM   46  H3  UNL     1       9.239   2.668  -4.352  1.00  0.00           H  
HETATM   47  H4  UNL     1       8.809   2.205  -2.397  1.00  0.00           H  
HETATM   48  H5  UNL     1       7.450   2.357  -0.333  1.00  0.00           H  
HETATM   49  H6  UNL     1       6.327   2.473   1.304  1.00  0.00           H  
HETATM   50  H7  UNL     1       2.329   1.983   5.322  1.00  0.00           H  
HETATM   51  H8  UNL     1       0.728   0.525   4.196  1.00  0.00           H  
HETATM   52  H9  UNL     1      -0.031  -1.684   0.410  1.00  0.00           H  
HETATM   53  H10 UNL     1      -3.625  -2.196   0.974  1.00  0.00           H  
HETATM   54  H11 UNL     1      -3.280   0.443   2.474  1.00  0.00           H  
HETATM   55  H12 UNL     1      -4.714  -0.588   2.473  1.00  0.00           H  
HETATM   56  H13 UNL     1      -5.326  -1.370   0.354  1.00  0.00           H  
HETATM   57  H14 UNL     1      -3.710   1.307  -1.481  1.00  0.00           H  
HETATM   58  H15 UNL     1      -4.542  -0.453  -3.749  1.00  0.00           H  
HETATM   59  H16 UNL     1      -2.994   0.410  -3.488  1.00  0.00           H  
HETATM   60  H17 UNL     1      -4.497   1.293  -4.088  1.00  0.00           H  
HETATM   61  H18 UNL     1      -6.450   1.244  -2.823  1.00  0.00           H  
HETATM   62  H19 UNL     1      -6.215   3.461  -2.503  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.949   2.292   0.016  1.00  0.00           H  
HETATM   64  H21 UNL     1      -8.449   1.531  -0.439  1.00  0.00           H  
HETATM   65  H22 UNL     1      -7.118   0.181   0.815  1.00  0.00           H  
HETATM   66  H23 UNL     1      -7.597  -1.386  -0.654  1.00  0.00           H  
HETATM   67  H24 UNL     1      -2.048  -1.532   3.500  1.00  0.00           H  
HETATM   68  H25 UNL     1      -3.816  -2.554   4.448  1.00  0.00           H  
HETATM   69  H26 UNL     1      -2.801  -3.936   1.783  1.00  0.00           H  
HETATM   70  H27 UNL     1      -1.267  -5.002   3.285  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.042  -3.315   2.373  1.00  0.00           H  
HETATM   72  H29 UNL     1      -1.463  -4.195   0.107  1.00  0.00           H  
HETATM   73  H30 UNL     1       1.658  -0.740   0.273  1.00  0.00           H  
HETATM   74  H31 UNL     1       4.510  -0.122  -2.053  1.00  0.00           H  
HETATM   75  H32 UNL     1       4.941  -0.930  -4.380  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   47
CONECT    5    6    6   48
CONECT    6    7   41
CONECT    7    8    8   40
CONECT    8    9   49
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   50
CONECT   14   15   15   51
CONECT   15   16   38
CONECT   16   17
CONECT   17   18   36   52
CONECT   18   19
CONECT   19   20   32   53
CONECT   20   21   54   55
CONECT   21   22
CONECT   22   23   30   56
CONECT   23   24
CONECT   24   25   26   57
CONECT   25   58   59   60
CONECT   26   27   28   61
CONECT   27   62
CONECT   28   29   30   63
CONECT   29   64
CONECT   30   31   65
CONECT   31   66
CONECT   32   33   34   67
CONECT   33   68
CONECT   34   35   36   69
CONECT   35   70
CONECT   36   37   71
CONECT   37   72
CONECT   38   39   39   73
CONECT   39   40
CONECT   41   42   42   74
CONECT   42   43
CONECT   43   75
END

NP0043865
     RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
    9.4656    1.5949   -4.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2341    0.8991   -4.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4450    0.9635   -3.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565    1.6943   -2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744    1.7667   -1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716    1.1202   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401    1.1827    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    1.9090    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    1.9719    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    2.6328    3.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    1.2565    2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    1.2446    3.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.9961    4.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    0.5460    3.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.1988    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.8877    2.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -1.6801    1.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9175   -1.1813    0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -1.4373    1.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8689   -0.2422    1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619    0.3955    0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899   -0.3673   -0.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7401   -0.4970   -1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    0.7420   -1.9741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0950    0.5059   -3.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    1.5842   -2.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4176    2.8931   -2.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4919    1.6318   -0.6725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7717    2.1207   -0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5936    0.2251   -0.1642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2900   -0.5401   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -2.1190    2.8620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9200   -2.4224    3.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -3.4424    2.4650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8694   -4.2704    3.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -3.1362    1.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548   -4.0158    0.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.1844    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895    0.5402    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.5323    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    0.3812   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347    0.3065   -3.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -0.4342   -4.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9978    1.4654   -5.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434    1.2474   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389    2.6684   -4.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8087    2.2053   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    2.3570   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    2.4725    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    1.9825    5.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.5250    4.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.6845    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -2.1963    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796    0.4428    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138   -0.5884    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -1.3698    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    1.3069   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -0.4532   -3.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.4100   -3.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966    1.2935   -4.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4501    1.2445   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146    3.4605   -2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    2.2922    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4495    1.5314   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1179    0.1814    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5965   -1.3865   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -1.5315    3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -2.5539    4.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -3.9358    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -5.0025    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -3.3148    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -4.1945    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -0.7397    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104   -0.1222   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -0.9305   -4.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 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
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 36 17  1  0
 30 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  8 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  6
 19 53  1  6
 20 54  1  0
 20 55  1  0
 22 56  1  1
 24 57  1  1
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  6
 27 62  1  0
 28 63  1  1
 29 64  1  0
 30 65  1  1
 31 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  6
 35 70  1  0
 36 71  1  1
 37 72  1  0
 38 73  1  0
 41 74  1  0
 43 75  1  0
M  END

View in JSmol

Synonyms

Value	Source
3',5,7-Trihydroxy-4'-methoxyflavone 7-rhamnoglucoside	ChEBI
3',5,7-Trihydroxy-4'-methoxyflavone-7-rutinoside	ChEBI
Diosmetin 7-neohesperidoside	ChEBI
Diosmetin 7-O-rutinoside	ChEBI
Diosmine	ChEBI
Diosminum	ChEBI
Neodiosmin	ChEBI
Daflon	Kegg
Barosmin	MeSH
Buchu resin	MeSH
Resin, buchu	MeSH
Venosmine	MeSH

Chemical Formula

C₂₈H₃₂O₁₅

Average Mass

608.5447 Da

Monoisotopic Mass

608.17412 Da

IUPAC Name

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

diosmin

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

InChI Identifier

InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

InChI Key

GZSOSUNBTXMUFQ-YFAPSIMESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-11-07	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-11-07	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-11-07	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 201 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-11-07	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-11-07	View Spectrum
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
1D NMR	¹H NMR Spectrum (1D, 600.133705802 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201.216488466 MHz, C2D6OS, 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
Abies nephrolepis	LOTUS Database	35616633
Agathosma betulina	LOTUS Database	35616633
Angelica gigas	LOTUS Database	35616633
Asyneuma argutum	LOTUS Database	35616633
Campanula patula	LOTUS Database	35616633
Campanula persicifolia	LOTUS Database	35616633
Citrus glauca	LOTUS Database	35616633
Citrus limon	KNApSAcK Database	22123792
Citrus maxima	LOTUS Database	35616633
Dahlia variabilis	KNApSAcK Database	22123792
Diosma crenulata	KNApSAcK Database	22123792
Helichrysum arenarium	LOTUS Database	35616633
Hyssopus officinalis L.	LOTUS Database	35616633
Kalanchoe pinnata	Plant	KNApSAcK
Meehania urticifolia	LOTUS Database	35616633
Mentha piperita	LOTUS Database	35616633
Mentha spicata	LOTUS Database	35616633
Pratia nummularia	KNApSAcK Database	22123792
Sechium edule	LOTUS Database	35616633
Sophora davidii	KNApSAcK Database	22123792
Sophora microphylla	KNApSAcK Database	22123792
Taxus chinensis	KNApSAcK Database	22123792
Toddalia asiatica	LOTUS Database	35616633
Vicia cracca	KNApSAcK Database	22123792

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
4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

rutinoside (CHEBI:4631 )
disaccharide derivative (CHEBI:4631 )
monomethoxyflavone (CHEBI:4631 )
glycosyloxyflavone (CHEBI:4631 )
dihydroxyflavanone (CHEBI:4631 )
flavones (C10039 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	274.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	926.78 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	407.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.140	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	0.08	ALOGPS
logP	-0.44	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.39 m³·mol⁻¹	ChemAxon
Polarizability	58.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB08995

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00004362

Chemspider ID

4444932

KEGG Compound ID

C10039

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diosmin

METLIN ID

Not Available

PubChem Compound

5281613

PDB ID

Not Available

ChEBI ID

4631

Good Scents ID

rw1181451

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 ]
Guo P, Yan W, Han Q, Wang C, Zhang Z: Simultaneous quantification of 25 active constituents in the total flavonoids extract from Herba Desmodii Styracifolii by high-performance liquid chromatography with electrospray ionization tandem mass spectrometry. J Sep Sci. 2015 Apr;38(7):1156-63. doi: 10.1002/jssc.201401360. Epub 2015 Feb 27. [PubMed:25620156 ]
Arab HH, Salama SA, Omar HA, Arafa el-SA, Maghrabi IA: Diosmin protects against ethanol-induced gastric injury in rats: novel anti-ulcer actions. PLoS One. 2015 Mar 30;10(3):e0122417. doi: 10.1371/journal.pone.0122417. eCollection 2015. [PubMed:25821971 ]

Showing NP-Card for Diosmin (NP0043865)

MOL for NP0043865 (Diosmin)

3D MOL for NP0043865 (Diosmin)

3D SDF for NP0043865 (Diosmin)

3D-SDF for NP0043865 (Diosmin)

PDB for NP0043865 (Diosmin)

3D PDB for NP0043865 (Diosmin)

SMILES for NP0043865 (Diosmin)

INCHI for NP0043865 (Diosmin)

Structure for NP0043865 (Diosmin)

3D Structure for NP0043865 (Diosmin)