NP-MRD: Showing NP-Card for Isorhamnetin (NP0043910)

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Record Information

Version

2.0

Created at

2021-06-22 17:28:41 UTC

Updated at

2021-08-20 00:00:48 UTC

NP-MRD ID

NP0043910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isorhamnetin

Description

Isorhamnetin, also known as 3-methylquercetin, belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, isorhamnetin is considered to be a flavonoid. Isorhamnetin exists in all eukaryotes, ranging from yeast to plants to humans. Isorhamnetin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Isorhamnetin is found in Acaena magellanica, Acer glabrum, Achillea millefolium, Achillea pannonica, Achlys triphylla, Agnorhiza bolanderi, Albizia julibrissin, Alhagi maurorum, Alhagi sparsifolia, Allium ascalonicum , Alnus japonica, Alstonia scholaris, Ammi visnaga, Apis mellifera, Aristolochia kaempferi, Armeria maritima, Arnica lanceolata, Arnica longifolia, Arnica montana, Artemisia alba, Artemisia campestris, Artemisia iwayomogi, Artemisia ludoviciana, Astragalus angustifolius, Astragalus bornmuellerianus, Astragalus membranaceus, Astragalus mongholicus, Baccharis paniculata, Baccharis salicifolia, Barbarea vulgaris, Binapsis arvense, Boltonia asteroides, Bougainvillea spectabilis, Bupleurum chinense, Bupleurum rotundifolium L. , Calendula officinalis, Campanula glomerata, Campanula zangezura, Sarcotoxicum salicifolium, Carduus nutans, Cassytha filiformis, Cedrus atlantica, Centaurea cyanus, Centaurea deflexa, Bauhinia glauca, Leucanthemum vulgare, Chrysothamnus viscidiflorus, Cicer flexuosum, Cicer pungens, Cicer songaricum, Cirsium helenioides, Cistus ladanifer, Cistus laurifolius, Cistus monspeliensis, Cota altissima, Crucianella maritima, Cryptocarya alba, Delphinium semibarbatum, Dioscorea bulbifera, Diplotaxis acris, Diplotaxis viminea, Dischidia formosana, Doronicum grandiflorum, Draba nemorosa, Elaeagnus angustifolia, Entada phaseoloides, Eremanthus goyazensis, Ericameria laricifolia, Eruca vesicaria, Eryngium campestre, Eugenia punicifolia, Euphorbia hirta, Fagonia mollis, Farsetia aegyptia, Ferulago sylvatica, Haematoxylum campechianum, Halocnemum strobilaceum, Haplopappus multifolius, Haplophyllum robustum, Hazardia squarrosa, Helichrysum forskahlii, Ilex leucoclada, Koelreuteria paniculata, Larix sibirica, Larrea cuneifolia, Lepidaploa rufogrisea, Lepidosperma effusum, Lilium candidum, Lomatia hirsuta, Lotus ucrainicus, Lupinus luteus, Lychnophora diamantinana, Lysimachia heterogenea, Lysimachia thyrsiflora, Malabaila suaveolens, Melicope madagascariensis, Minthostachys setosa, Moringa peregrina , Moringa stenopetala , Morus alba, Mutisia orbignyana, Narcissus tazetta, Neurolaena lobata, Nitraria retusa, Notobasis syriaca, Nymphoides geminata, Oedera squarrosa, Oligomeris linifolia, Oxytropis falcata, Pericome caudata, Perityle vaseyi, Persicaria hydropiper, Polygonum lapathifolium , Persicaria orientalis, Persicaria pubescens, Peucedanum morisonii, Picea abies, Pilosella officinarum, Pinus brutia, Pinus halepensis, Plagius maghrebinus, Plantago major, Polygonum amphibium, Polygonum aviculare , Polygonum bistorta , Polygonum convolvulus , Polygonum equisetiforme, Polygonum hydropiper , Polygonum mite, Polygonum persicaria , Persicaria thunbergii, Populus deltoides, Prosopis laevigata, Pterocaulon purpurascens, Pulicaria arabica, Rhamnus alaternus , Rhamnus catharticus , Rhamnus lycioides, Rhamnus saxatilis, Rhododendron spinuliferum, Rumex patientia, Rumex thyrsiflorus , Ruta montana, Salsola collina, Salvia limbata, Sedum acre, Sedum album, Sedum meyeri-johannis, Senecio glaucus, Senna alexandrina, Siegesbeckia jorullensis, Solidago canadensis, Solidago virgaurea, Sonchus arvensis, Strychnos pseudoquina, Tagetes minuta, Tanacetum vulgare, Traversia baccharoides, Tribulus terrestris , Trifolium aureum, Trifolium repens , Typha domingensis, Verbascum thapsus, Verbena officinalis , Viburnum lantanoides, Vitex agnus-castus, Vitis cinerea, Vitis vinifera, Witsenia maura and Tetraena simplex. Isorhamnetin was first documented in 2020 (PMID: 32429307). Based on a literature review very few articles have been published on Isorhamnetin.

Structure

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

NP0043910
     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -3.8704   -1.3912    2.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -0.3010    2.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239    0.3196    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -0.1393    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    0.4369    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.0148    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    0.6404   -0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    0.3596   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    1.0878   -2.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.8010   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    1.5601   -3.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -0.2506   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.9734   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -2.0276   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -0.6822   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -1.3887    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -2.3497    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.0563    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -1.7818    1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    1.5201   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    1.9869   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    1.3963    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    1.8549    0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486   -1.7628    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -1.0879    3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -2.2397    2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.9735    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    1.9186   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    2.3132   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -0.4482   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -2.2507   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.5502    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    2.0013   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    2.8291   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    2.6438    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 18  6  2  0
 15  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 23 35  1  0
M  END


  Mrv1652306222119282D          

 23 25  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  1  0  0  0  0
  4 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

> <INCHI_KEY>
IZQSVPBOUDKVDZ-UHFFFAOYSA-N

> <FORMULA>
C16H12O7

> <MOLECULAR_WEIGHT>
316.2623

> <EXACT_MASS>
316.058302738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.57793899979265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.30219352

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.911190018691145

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.381413988597494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954837655837035

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
81.34450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isorhamnetin

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043910
     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -3.8704   -1.3912    2.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -0.3010    2.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239    0.3196    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -0.1393    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    0.4369    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.0148    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    0.6404   -0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    0.3596   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    1.0878   -2.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.8010   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    1.5601   -3.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -0.2506   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.9734   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -2.0276   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -0.6822   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -1.3887    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -2.3497    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.0563    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -1.7818    1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    1.5201   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    1.9869   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    1.3963    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    1.8549    0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486   -1.7628    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -1.0879    3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -2.2397    2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.9735    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    1.9186   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    2.3132   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -0.4482   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -2.2507   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.5502    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    2.0013   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    2.8291   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    2.6438    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 18  6  2  0
 15  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 23 35  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      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   19                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    9                                                       
CONECT   20   16                                                            
CONECT   21   14                                                            
CONECT   22   10                                                            
CONECT   23    4                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    NP0043910
HETATM    1  C1  UNL     1      -3.870  -1.391   2.976  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.349  -0.301   2.227  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.524   0.320   1.323  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.211  -0.139   1.156  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.347   0.437   0.275  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.017  -0.015   0.079  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.764   0.640  -0.821  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.995   0.360  -1.109  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.713   1.088  -2.061  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.022   0.801  -2.378  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.687   1.560  -3.334  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.647  -0.251  -1.725  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.944  -0.973  -0.785  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.546  -2.028  -0.120  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.628  -0.682  -0.469  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.911  -1.389   0.464  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.432  -2.350   1.082  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.570  -1.056   0.754  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.118  -1.782   1.691  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.770   1.520  -0.493  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.049   1.987  -0.347  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.914   1.396   0.547  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.217   1.855   0.711  1.00  0.00           O  
HETATM   24  H1  UNL     1      -4.749  -1.763   3.577  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.082  -1.088   3.679  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.552  -2.240   2.320  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.944  -0.974   1.773  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.218   1.919  -2.576  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.193   2.313  -3.781  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.673  -0.448  -1.997  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.491  -2.251  -0.334  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.265  -2.550   2.200  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.085   2.001  -1.213  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.349   2.829  -0.957  1.00  0.00           H  
HETATM   35  H12 UNL     1      -5.586   2.644   0.178  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   27
CONECT    5    6   20   20
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   28
CONECT   10   11   12   12
CONECT   11   29
CONECT   12   13   30
CONECT   13   14   15   15
CONECT   14   31
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   32
CONECT   20   21   33
CONECT   21   22   22   34
CONECT   22   23
CONECT   23   35
END

NP0043910
     RDKit          3D

35 37  0  0  0  0  0  0  0  0999 V2000
   -3.8704   -1.3912    2.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -0.3010    2.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239    0.3196    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -0.1393    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    0.4369    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.0148    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    0.6404   -0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    0.3596   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    1.0878   -2.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.8010   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    1.5601   -3.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -0.2506   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.9734   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -2.0276   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -0.6822   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -1.3887    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -2.3497    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.0563    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -1.7818    1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    1.5201   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    1.9869   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    1.3963    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    1.8549    0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486   -1.7628    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -1.0879    3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -2.2397    2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.9735    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    1.9186   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    2.3132   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -0.4482   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -2.2507   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.5502    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    2.0013   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    2.8291   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    2.6438    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 18  6  2  0
 15  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 23 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
3,5,7,4'-Tetrahydroxy-3'-methoxyflavone	ChEBI
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-benzopyran-4-one	ChEBI
3-Methylquercetin	ChEBI
Isorhamnetol	ChEBI
Quercetin 3'-methyl ether	ChEBI
3'-Methoxy-3,4',5,7-tetrahydroxyflavone	HMDB
3'-Methoxyquercetin	HMDB
3'-Methylquercetin	HMDB
3'-O-Methylquercetin	HMDB
3,4',5,7-Tetrahydroxy-3'-methoxy-flavone	HMDB
3,4',5,7-Tetrahydroxy-3'-methoxyflavone	HMDB
3-Methylquercetine	HMDB
4'-Methoxyquercetin	HMDB
4'-Methylquercetin	HMDB
4'-O-Methylquercetin	HMDB
3-O-Methylquercetin	HMDB
Iso-rhamnetin	HMDB
Isorhamnetine	HMDB
3-Methyl-quercetin	HMDB
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one	HMDB
3,4’,5,7-tetrahydroxy-3’-methoxyflavone	HMDB
3’-methoxyquercetin	HMDB
3’-methylquercetin	HMDB
3’-O-methylquercetin	HMDB
Quercetin 3’-methyl ether	HMDB

Chemical Formula

C₁₆H₁₂O₇

Average Mass

316.2623 Da

Monoisotopic Mass

316.05830 Da

IUPAC Name

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

isorhamnetin

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

InChI Key

IZQSVPBOUDKVDZ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	USDA
Acacia aroma	KNApSAcK Database	22123792
Acacia caven	KNApSAcK Database	22123792
Acacia dealbata	KNApSAcK Database	22123792
Acacia latifolia	KNApSAcK Database	22123792
Acacia mearnsii	KNApSAcK Database	22123792
Acacia praecox	KNApSAcK Database	22123792
Acaena magellanica	LOTUS Database	35616633
Acer glabrum	LOTUS Database	35616633
Achillea millefolium	LOTUS Database	35616633
Achillea pannonica	LOTUS Database	35616633
Achlys triphylla	LOTUS Database	35616633
Actinidia chinensis	FooDB	FooDB
Aeonium decorum	KNApSAcK Database	22123792
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	FooDB
Agnorhiza bolanderi	LOTUS Database	35616633
Albizia julibrissin	LOTUS Database	35616633
Alhagi maurorum	LOTUS Database	35616633
Alhagi sparsifolia	LOTUS Database	35616633
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	Plant	KNApSAcK
Allium cepa	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium cepa L.	FooDB	USDA
Allium fistulosum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium sativum	FooDB	FooDB
Allium schoenoprasum	FooDB	PHENOL EXPLORER
Allium tuberosum	FooDB	FooDB
Alnus japonica	LOTUS Database	35616633
Aloysia triphylla	FooDB	FooDB
Alstonia scholaris	LOTUS Database	35616633
Amaranthus	FooDB	USDA
Ambrosia ambrosioides	KNApSAcK Database	22123792
Amelanchier alnifolia	FooDB	FooDB
Ammi visnaga	LOTUS Database	35616633
Anacardium occidentale	FooDB	FooDB
Ananas comosus	FooDB	FooDB
Anethum graveolens	KNApSAcK Database	22123792
Angelica keiskei	FooDB	FooDB
Annona cherimola	FooDB	FooDB
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anthemis altissima	KNApSAcK Database	22123792
Anthriscus cerefolium	FooDB	FooDB
Anthyllis vulneraria	KNApSAcK Database	22123792
Apis mellifera	LOTUS Database	35616633
Apium graveolens	FooDB	FooDB
Apium graveolens var. dulce	FooDB	PHENOL EXPLORER
Apium graveolens var. rapaceum	FooDB	FooDB
Apium graveolens var. secalinum	FooDB	FooDB
Arachis hypogaea	FooDB	FooDB
Arctium lappa	FooDB	FooDB
Argemone mexicana	KNApSAcK Database	22123792
Aristolochia kaempferi	LOTUS Database	35616633
Armeria maritima	LOTUS Database	35616633
Armoracia rusticana	FooDB	FooDB
Arnica lanceolata	LOTUS Database	35616633
Arnica longifolia	LOTUS Database	35616633
Arnica montana	LOTUS Database	35616633
Arnica spp.	KNApSAcK Database	22123792
Artemisia alba	LOTUS Database	35616633
Artemisia annua	KNApSAcK Database	22123792
Artemisia campestris	LOTUS Database	35616633
Artemisia capillaris	KNApSAcK Database	22123792
Artemisia dracunculus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Artemisia iwayomogi	LOTUS Database	35616633
Artemisia ludoviciana	LOTUS Database	35616633
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	USDA
Artocarpus heterophyllus	FooDB	USDA
Asparagus officinalis	FooDB	USDA
Astragalus angustifolius	LOTUS Database	35616633
Astragalus bornmuellerianus	LOTUS Database	35616633
Astragalus dasyanthus	KNApSAcK Database	22123792
Astragalus flexus	KNApSAcK Database	22123792
Astragalus floccosifolius	KNApSAcK Database	22123792
Astragalus kabadianus	KNApSAcK Database	22123792
Astragalus melilotoides	KNApSAcK Database	22123792
Astragalus membranaceus	LOTUS Database	35616633
Astragalus mongholicus	LOTUS Database	35616633
Astragalus propinquus	KNApSAcK Database	22123792
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	FooDB
Averrhoa carambola	FooDB	FooDB
Baccharis paniculata	LOTUS Database	35616633
Baccharis salicifolia	LOTUS Database	35616633
Baccharis viminea	KNApSAcK Database	22123792
Barbarea vulgaris	LOTUS Database	35616633
Basella alba	FooDB	FooDB
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	FooDB
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	FooDB
Betula nigra	KNApSAcK Database	22123792
Binapsis arvense	-	KNApSAcK
Bletilla formosana	KNApSAcK Database	22123792
Boltonia asteroides	LOTUS Database	35616633
Borago officinalis	FooDB	FooDB
Bougainvillea spectabilis	LOTUS Database	35616633
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	USDA
Brassica napus	FooDB	USDA
Brassica napus var. napus	FooDB	FooDB
Brassica oleracea	KNApSAcK Database	22123792
Brassica oleracea var. botrytis	FooDB	FooDB
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	FooDB
Brassica oleracea var. gongylodes	FooDB	FooDB
Brassica oleracea var. italica	FooDB	PHENOL EXPLORER
Brassica oleracea var. sabauda	FooDB	FooDB
Brassica oleracea var. viridis	FooDB	USDA
Brassica rapa	FooDB	USDA
Brassica rapa ssp. chinensis	FooDB	FooDB
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	FooDB
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Bupleurum chinense	LOTUS Database	35616633
Bupleurum rotundifolium	Plant	KNApSAcK
Bupleurum rotundifolium L.	KNApSAcK Database	22123792
Byrsonima crassifolia	FooDB	FooDB
Caesalpinia gilliesii	KNApSAcK Database	22123792
Cajanus cajan	FooDB	FooDB
Calendula officinalis	LOTUS Database	35616633
Campanula glomerata	LOTUS Database	35616633
Campanula glomerata L.	KNApSAcK Database	22123792
Campanula zangezura	LOTUS Database	35616633
Canarium ovatum	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	FooDB
Capparis salicifolia	LOTUS Database	35616633
Capparis spinosa	KNApSAcK Database	22123792
Capparis tweediana	KNApSAcK Database	22123792
Capsicum annuum	FooDB	FooDB
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	FooDB
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Caragana frutex	KNApSAcK Database	22123792
Carduus nutans	LOTUS Database	35616633
Carica papaya L.	FooDB	FooDB
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	FooDB
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	FooDB
Cassytha filiformis	LOTUS Database	35616633
Castanea	FooDB	FooDB
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Cedrus atlantica	LOTUS Database	35616633
Cedrus atlantica Manetii cv.glauca	KNApSAcK Database	22123792
Centaurea cyanus	LOTUS Database	35616633
Centaurea deflexa	LOTUS Database	35616633
Ceratonia siliqua	KNApSAcK Database	22123792
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Cheniella glauca	LOTUS Database	35616633
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	FooDB
Chrysanthemum coronarium	FooDB	FooDB
Chrysanthemum vulgare	LOTUS Database	35616633
Chrysothamnus nauseosus	KNApSAcK Database	22123792
Chrysothamnus viscidiflorus	LOTUS Database	35616633
Cicer arietinum	KNApSAcK Database	22123792
Cicer flexuosum	LOTUS Database	35616633
Cicer pungens	LOTUS Database	35616633
Cicer songaricum	LOTUS Database	35616633
Cichorium endivia	FooDB	FooDB
Cichorium intybus	FooDB	FooDB
Cinnamomum	FooDB	FooDB
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Cirsium helenioides	LOTUS Database	35616633
Cistus incanus	KNApSAcK Database	22123792
Cistus ladanifer	LOTUS Database	35616633
Cistus laurifolius	LOTUS Database	35616633
Cistus monspeliensis	LOTUS Database	35616633
Citrullus lanatus	FooDB	FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	FooDB
Citrus aurantiifolia	FooDB	FooDB
Citrus latifolia	FooDB	FooDB
Citrus limon	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	FooDB
Citrus reticulata	FooDB	FooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	PHENOL EXPLORER
Cocos nucifera	FooDB	USDA
Coffea arabica L.	FooDB	FooDB
Coffea canephora	FooDB	FooDB
Colocasia esculenta	FooDB	USDA
Corchorus olitorius	FooDB	FooDB
Coriandrum sativum L.	FooDB	PHENOL EXPLORER
Corylus	FooDB	FooDB
Corylus avellana	FooDB	FooDB
Cota altissima	LOTUS Database	35616633
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Crucianella maritima	LOTUS Database	35616633
Cryptocarya alba	LOTUS Database	35616633
Cucumis melo	FooDB	FooDB
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	USDA
Cucurbita	FooDB	USDA
Cucurbita maxima	FooDB	FooDB
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	FooDB
Cydonia oblonga	FooDB	FooDB
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	FooDB
Dalbergia hupeana	KNApSAcK Database	22123792
Daucus carota	FooDB	USDA
Daucus carota ssp. sativus	FooDB	USDA
Delphinium semibarbatum	LOTUS Database	35616633
Descurainia Sophia	KNApSAcK Database	22123792
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	USDA
Dioscorea bulbifera	LOTUS Database	35616633
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	FooDB
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Diplotaxis acris	LOTUS Database	35616633
Diplotaxis viminea	LOTUS Database	35616633
Dischidia formosana	LOTUS Database	35616633
Dodonaea viscosa	KNApSAcK Database	22123792
Doronicum grandiflorum	LOTUS Database	35616633
Dorycnium pentaphyllum	KNApSAcK Database	22123792
Draba nemorosa	LOTUS Database	35616633
Durio zibethinus	FooDB	FooDB
Dysphania ambrosioides	FooDB	FooDB
Elaeagnus angustifolia	LOTUS Database	35616633
Elaeis	FooDB	FooDB
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Empetrum nigrum	FooDB	FooDB
Entada phaseoloides	LOTUS Database	35616633
Eragrostis tef	FooDB	FooDB
Eremanthus goyazensis	LOTUS Database	35616633
Ericameria laricifolia	LOTUS Database	35616633
Ericameria linearifolia	KNApSAcK Database	22123792
Eriobotrya japonica	FooDB	FooDB
Eriodictyon sessilifolium	KNApSAcK Database	22123792
Eriophyllum staechadifolium	KNApSAcK Database	22123792
Eruca vesicaria	LOTUS Database	35616633
Eruca vesicaria subsp. Sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Eryngium campestre	LOTUS Database	35616633
Escallonia pulverulenta	KNApSAcK Database	22123792
Eucalyptus spp.	KNApSAcK Database	22123792
Eucheuma	FooDB	USDA
Eugenia javanica	FooDB	FooDB
Eugenia punicifolia	LOTUS Database	35616633
Eugenia uniflora	FooDB	FooDB
Euphorbia hirta	LOTUS Database	35616633
Eutrema japonicum	FooDB	FooDB
Fagonia mollis	LOTUS Database	35616633
Fagopyrum esculentum	FooDB	FooDB
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Farsetia aegyptia	LOTUS Database	35616633
Feijoa sellowiana	FooDB	FooDB
Ferulago sylvatica	LOTUS Database	35616633
Ficus carica	FooDB	FooDB
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	PHENOL EXPLORER
Fragaria x ananassa	FooDB	USDA
Garcinia mangostana	FooDB	FooDB
Gaylussacia baccata	FooDB	FooDB
Genista aetnensis	KNApSAcK Database	22123792
Ginkgo biloba	KNApSAcK Database	22123792
Glycine max	FooDB	FooDB
Gossypium	FooDB	FooDB
Grifola frondosa	FooDB	FooDB
Grindelia nana	KNApSAcK Database	22123792
Gutierrezia wrightii	KNApSAcK Database	22123792
Gynostemma yixingense	KNApSAcK Database	22123792
Haematoxylum campechianum	LOTUS Database	35616633
Halocnemum strobilaceum	LOTUS Database	35616633
Haplopappus bailahuen	KNApSAcK Database	22123792
Haplopappus foliosus	KNApSAcK Database	22123792
Haplopappus multifolius	LOTUS Database	35616633
Haplophyllum robustum	LOTUS Database	35616633
Hazardia squarrosa	LOTUS Database	35616633
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	FooDB
Helianthus tuberosus	FooDB	FooDB
Helichrysum forskahlii	LOTUS Database	35616633
Hibiscus sabbariffa	FooDB	FooDB
Hippophae rhamnoides	KNApSAcK Database	22123792
Hordeum vulgare	FooDB	FooDB
Hyssopus officinalis L.	FooDB	FooDB
Ilex leucoclada	LOTUS Database	35616633
Illicium verum	FooDB	FooDB
Ipomoea aquatica	FooDB	USDA
Ipomoea batatas	FooDB	USDA
Juglans	FooDB	FooDB
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	FooDB
Juglans regia	FooDB	FooDB
Kitaibela vitifolia	KNApSAcK Database	22123792
Koelreuteria paniculata	LOTUS Database	35616633
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	PHENOL EXPLORER
Lagenaria siceraria	FooDB	FooDB
Larix sibirica	LOTUS Database	35616633
Larrea cuneifolia	LOTUS Database	35616633
Lathyrus sativus	FooDB	FooDB
Laurus nobilis L.	FooDB	FooDB
Lens culinaris	FooDB	FooDB
Lentinus edodes	FooDB	FooDB
Lepidaploa rufogrisea	LOTUS Database	35616633
Lepidium sativum	FooDB	PHENOL EXPLORER
Lepidosperma effusum	LOTUS Database	35616633
Levisticum officinale	KNApSAcK Database	22123792
Lilium candidum	LOTUS Database	35616633
Linum usitatissimum	FooDB	FooDB
Litchi chinensis	FooDB	FooDB
Lomatia hirsuta	LOTUS Database	35616633
Lotus corniculatus	KNApSAcK Database	22123792
Lotus maritimus	KNApSAcK Database	22123792
Lotus ucrainicus	LOTUS Database	35616633
Luffa aegyptiaca	FooDB	FooDB
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Lupinus luteus	LOTUS Database	35616633
Lychnophora diamantina	KNApSAcK Database	22123792
Lychnophora diamantinana	LOTUS Database	35616633
Lysimachia heterogenea	LOTUS Database	35616633
Lysimachia thyrsiflora	LOTUS Database	35616633
Macadamia	FooDB	FooDB
Macadamia tetraphylla	FooDB	FooDB
Malabaila suaveolens	LOTUS Database	35616633
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	FooDB
Malus pumila	FooDB	PHENOL EXPLORER
Mammea americana	FooDB	FooDB
Mangifera indica	FooDB	FooDB
Manihot esculenta	FooDB	USDA
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	KNApSAcK Database	22123792
Melicope madagascariensis	LOTUS Database	35616633
Melissa officinalis L.	FooDB	PHENOL EXPLORER
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	USDA
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Minthostachys setosa	LOTUS Database	35616633
Mirabilis viscosa	KNApSAcK Database	22123792
Momordica charantia	FooDB	USDA
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	USDA
Moringa peregrina	Plant	KNApSAcK
Moringa stenopetala	Plant	KNApSAcK
Morus	FooDB	FooDB
Morus alba	LOTUS Database	35616633
Morus nigra	FooDB	FooDB
Musa acuminata	FooDB	USDA
Musa x paradisiaca	FooDB	FooDB
Mutisia orbignyana	LOTUS Database	35616633
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	FooDB
Narcissus tazetta	LOTUS Database	35616633
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Nephelium lappaceum	FooDB	FooDB
Neurolaena lobata	LOTUS Database	35616633
Nitraria retusa	LOTUS Database	35616633
Nothofagus obliqua	KNApSAcK Database	22123792
Notobasis syriaca	LOTUS Database	35616633
Nuphar lutea	FooDB	FooDB
Nymphaea caerulea	KNApSAcK Database	22123792
Nymphoides geminata	LOTUS Database	35616633
Ocimum basilicum	FooDB	PHENOL EXPLORER
Oedera squarrosa	LOTUS Database	35616633
Oenanthe javanica	KNApSAcK Database	22123792
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	FooDB
Oligomeris linifolia	LOTUS Database	35616633
Onobrychis biebersteinii	KNApSAcK Database	22123792
Opuntia	FooDB	USDA
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	PHENOL EXPLORER
Origanum X majoricum	FooDB	USDA
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	FooDB
Oxytropis campestris	KNApSAcK Database	22123792
Oxytropis falcata	LOTUS Database	35616633
Oxytropis oxyphylla	KNApSAcK Database	22123792
Ozothamnus spp.	KNApSAcK Database	22123792
Pachyrhizus erosus	FooDB	FooDB
Panax ginseng	FooDB	FooDB
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	FooDB
Papaver	FooDB	USDA
Passiflora edulis	FooDB	FooDB
Passiflora palmeri	KNApSAcK Database	22123792
Pastinaca sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pediomelum esculentum	FooDB	FooDB
Pericome caudata	LOTUS Database	35616633
Perideridia oregana	FooDB	FooDB
Perityle vaseyi	LOTUS Database	35616633
Persea americana	FooDB	FooDB
Persicaria hydropiper	LOTUS Database	35616633
Persicaria lapathifolia	Plant	KNApSAcK
Persicaria orientalis	LOTUS Database	35616633
Persicaria pubescens	LOTUS Database	35616633
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	PHENOL EXPLORER
Peucedanum morisonii	LOTUS Database	35616633
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	USDA
Phaseolus vulgaris	FooDB	FooDB
Phoenix dactylifera	FooDB	FooDB
Photinia melanocarpa	FooDB	USDA
Phyllostachys edulis	FooDB	FooDB
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Picea abies	LOTUS Database	35616633
Pilosella officinarum	LOTUS Database	35616633
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	FooDB
Pinus brutia	LOTUS Database	35616633
Pinus edulis	FooDB	FooDB
Pinus halepensis	LOTUS Database	35616633
Piper nigrum L.	FooDB	FooDB
Pistacia vera	FooDB	FooDB
Pisum sativum	FooDB	FooDB
Plagius maghrebinus	LOTUS Database	35616633
Plantago major	LOTUS Database	35616633
Pleurotus ostreatus	FooDB	FooDB
Podocarpus fasciculus	KNApSAcK Database	22123792
Polygonum alpinum	FooDB	FooDB
Polygonum amphibium	Plant	KNApSAcK
Polygonum aviculare	Plant	KNApSAcK
Polygonum bistorta	Plant	KNApSAcK
Polygonum convolvulus	Plant	KNApSAcK
Polygonum equisetiforme	LOTUS Database	35616633
Polygonum hydropiper	Plant	KNApSAcK
Polygonum mite	Plant	KNApSAcK
Polygonum persicaria	Plant	KNApSAcK
Polygonum punctatum	KNApSAcK Database	22123792
Polygonum thunbergii	LOTUS Database	35616633
Populus deltoides	LOTUS Database	35616633
Portulaca oleracea	FooDB	USDA
Posidonia oceanica	KNApSAcK Database	22123792
Pouteria sapota	FooDB	FooDB
Prosopis argentina	KNApSAcK Database	22123792
Prosopis hassleri	KNApSAcK Database	22123792
Prosopis humilis	KNApSAcK Database	22123792
Prosopis laevigata	Linigton's dataset	32429307
Prosopis reptans	KNApSAcK Database	22123792
Prosopis ruizlealii	KNApSAcK Database	22123792
Prosopis sericantha	KNApSAcK Database	22123792
Prosopis torquata	KNApSAcK Database	22123792
Prunus armeniaca	FooDB	FooDB
Prunus avium	FooDB	USDA
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	USDA
Prunus domestica	FooDB	FooDB
Prunus dulcis	FooDB	PHENOL EXPLORER
Prunus persica	FooDB	FooDB
Prunus persica var. nucipersica	FooDB	FooDB
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Psidium cattleianum	FooDB	FooDB
Psidium guaijava	KNApSAcK Database	22123792
Psidium guajava	FooDB	KNAPSACK
Psophocarpus tetragonolobus	FooDB	FooDB
Pterocaulon purpurascens	LOTUS Database	35616633
Pulicaria arabica	LOTUS Database	35616633
Pulicaria dysenterica	KNApSAcK Database	22123792
Pulicaria gnaphaloides	KNApSAcK Database	22123792
Punica granatum	FooDB	FooDB
Pyrus communis	FooDB	USDA
Pyrus pyrifolia	FooDB	FooDB
Quercus	FooDB	FooDB
Raphanus sativus	KNApSAcK Database	22123792
Raphanus sativus var. longipinnatus	FooDB	FooDB
Raphanus sativus var. sativus	FooDB	FooDB
Rhamnus alaternus	Plant	KNApSAcK
Rhamnus cathartica	Plant	KNApSAcK
Rhamnus lycioides	LOTUS Database	35616633
Rhamnus pallasii	KNApSAcK Database	22123792
Rhamnus saxatilis	Plant	KNApSAcK
Rhaponticum carthamoides	KNApSAcK Database	22123792
Rheum rhabarbarum	FooDB	FooDB
Rhododendron spinuliferum	LOTUS Database	35616633
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	USDA
Ribes rubrum	FooDB	FooDB
Ribes uva-crispa	FooDB	PHENOL EXPLORER
Rosa	FooDB	FooDB
Rosmarinus officinalis	KNApSAcK Database	22123792
Rubus arcticus	FooDB	USDA
Rubus chamaemorus	FooDB	USDA
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rumex	FooDB	USDA
Rumex acetosa	KNApSAcK Database	22123792
Rumex articus	FooDB	FooDB
Rumex patientia	LOTUS Database	35616633
Rumex thyrsiflorus	Plant	KNApSAcK
Ruscus hypoglossum L.	KNApSAcK Database	22123792
Ruta montana	LOTUS Database	35616633
Sagittaria latifolia	FooDB	USDA
Salix pulchra	FooDB	FooDB
Salsola collina	LOTUS Database	35616633
Salvia elegans	FooDB	FooDB
Salvia farinacea	KNApSAcK Database	22123792
Salvia hispanica	FooDB	FooDB
Salvia limbata	LOTUS Database	35616633
Salvia officinalis	FooDB	PHENOL EXPLORER
Salvia rosmarinus	FooDB	PHENOL EXPLORER
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	USDA
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Scorzonera hispanica	FooDB	FooDB
Secale cereale	FooDB	FooDB
Sechium edule	FooDB	FooDB
Sedum acre	LOTUS Database	35616633
Sedum album	LOTUS Database	35616633
Sedum meyeri-johannis	LOTUS Database	35616633
Sedum sarmentosum	KNApSAcK Database	22123792
Senecio glaucus	LOTUS Database	35616633
Senna alexandrina	LOTUS Database	35616633
Sesamum indicum	FooDB	FooDB
Sesbania bispinosa	FooDB	FooDB
Siegesbeckia jorullensis	-	KNApSAcK
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Solanum lycopersicum	FooDB	USDA
Solanum lycopersicum var. cerasiforme	FooDB	PHENOL EXPLORER
Solanum lycopersicum var. lycopersicum	FooDB	PHENOL EXPLORER
Solanum melongena	FooDB	USDA
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	FooDB	FooDB
Solidago canadensis	LOTUS Database	35616633
Solidago virgaurea	LOTUS Database	35616633
Sonchus arvensis	LOTUS Database	35616633
Sophora japonica	KNApSAcK Database	22123792
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	FooDB
Spinacia oleracea	FooDB	FooDB
Strychnos pseudoquina	LOTUS Database	35616633
Styphnolobium japonicum	KNApSAcK Database	22123792
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tagetes minuta	LOTUS Database	35616633
Tamarindus indica	FooDB	FooDB
Tamarix chinensis	KNApSAcK Database	22123792
Tamarix hispida	KNApSAcK Database	22123792
Tanacetum vulgare	LOTUS Database	35616633
Taraxacum officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Taxus brevifolia	KNApSAcK Database	22123792
Taxus chinensis	KNApSAcK Database	22123792
Taxus cuspidata	KNApSAcK Database	22123792
Tetragonia tetragonioides	FooDB	FooDB
Thelesperma	FooDB	FooDB
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	PHENOL EXPLORER
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Tragopogon porrifolius	FooDB	FooDB
Traversia baccharoides	LOTUS Database	35616633
Tribulus terrestris	Plant	KNApSAcK
Trifolium aureum	LOTUS Database	35616633
Trifolium pratense	KNApSAcK Database	22123792
Trifolium repens	Plant	KNApSAcK
Trifolium subterraneum	KNApSAcK Database	22123792
Trigonella foenum-graecum	KNApSAcK Database	22123792
Triticum	FooDB	FooDB
Triticum aestivum	FooDB	FooDB
Triticum durum	FooDB	FooDB
Triticum spelta	FooDB	FooDB
Triticum turanicum	FooDB	FooDB
Typha angustata	KNApSAcK Database	22123792
Typha angustifolia	KNApSAcK Database	22123792
Typha domingensis	LOTUS Database	35616633
Typha latifolia	KNApSAcK Database	22123792
Vaccinium	FooDB	FooDB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	PHENOL EXPLORER
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	FooDB
Vellozia conicostigma	KNApSAcK Database	22123792
Verbascum thapsus	LOTUS Database	35616633
Verbena officinalis	Plant	KNApSAcK
Viburnum edule	FooDB	FooDB
Viburnum lantanoides	LOTUS Database	35616633
Vicia faba	FooDB	FooDB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	FooDB
Vigna mungo	FooDB	FooDB
Vigna radiata	FooDB	FooDB
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	USDA
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	FooDB
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Viscum album	KNApSAcK Database	22123792
Viscum cruciatum	KNApSAcK Database	22123792
Vitex agnus-castus	LOTUS Database	35616633
Vitis	FooDB	FooDB
Vitis aestivalis	FooDB	FooDB
Vitis cinerea	LOTUS Database	35616633
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera	LOTUS Database	35616633
Vitis vinifera L.	FooDB	FooDB
Witsenia maura	LOTUS Database	35616633
Xanthosoma sagittifolium	FooDB	FooDB
Zea mays L.	FooDB	FooDB
Zingiber officinale	FooDB	USDA
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB
Zygophyllum album	KNApSAcK Database	22123792
Zygophyllum simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monomethoxyflavone (CHEBI:6052 )
tetrahydroxyflavone (CHEBI:6052 )
7-hydroxyflavonol (CHEBI:6052 )
flavonols (C10084 )
Flavones and Flavonols (C10084 )
Flavones and Flavonols (LMPK12110002 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	599.40 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1122 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.760 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	1.96	ALOGPS
logP	2.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.34 m³·mol⁻¹	ChemAxon
Polarizability	30.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0002655

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Isorhamnetin

METLIN ID

3445

PubChem Compound

5281654

PDB ID

Not Available

ChEBI ID

6052

Good Scents ID

rw1486311

References

General References

Delgado-Nunez EJ, Zamilpa A, Gonzalez-Cortazar M, Olmedo-Juarez A, Cardoso-Taketa A, Sanchez-Mendoza E, Tapia-Maruri D, Salinas-Sanchez DO, Mendoza-de Gives P: Isorhamnetin: A Nematocidal Flavonoid from Prosopis Laevigata Leaves Against Haemonchus Contortus Eggs and Larvae. Biomolecules. 2020 May 15;10(5). pii: biom10050773. doi: 10.3390/biom10050773. [PubMed:32429307 ]

Showing NP-Card for Isorhamnetin (NP0043910)

MOL for NP0043910 (Isorhamnetin)

3D MOL for NP0043910 (Isorhamnetin)

3D SDF for NP0043910 (Isorhamnetin)

3D-SDF for NP0043910 (Isorhamnetin)

PDB for NP0043910 (Isorhamnetin)

3D PDB for NP0043910 (Isorhamnetin)

SMILES for NP0043910 (Isorhamnetin)

INCHI for NP0043910 (Isorhamnetin)

Structure for NP0043910 (Isorhamnetin)

3D Structure for NP0043910 (Isorhamnetin)