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Showing NP-Card for Apigenin (NP0043837)

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Record Information
Version2.0
Created at2021-06-22 17:25:05 UTC
Updated at2024-09-03 04:19:08 UTC
NP-MRD IDNP0043837
Natural Product DOIhttps://doi.org/10.57994/1648
Secondary Accession NumbersNone
Natural Product Identification
Common NameApigenin
DescriptionApigenin, also known as chamomile or versulin, belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Thus, apigenin is considered to be a flavonoid. Apigenin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Apigenin is found in Abies pindrow, Abies spectabilis, Acer oblongum, Achillea atrata, Achillea fragrantissima, Achillea ligustica, Achillea pannonica, Achlys triphylla, Achyrocline alata, Adhatoda vasica , Aeginetia indica, Aglaia cucullata, Aglaia foveolata, Ailanthus altissima, Ajuga decumbens, Albizia julibrissin, Allium obliquum , Allium rotundum, Aloe spp. , Aloysia citrodora, Alpinia officinarum, Ambrosia artemisiifolia, Ambrosia artemisioides, Anadenanthera colubrina, Anaphalis contorta, Anaphalis lactea, Anaphalis margaritacea, Andrographis paniculata, Antennaria dioica, Anthemis auriculata, Anthemis pseudocotula, Anthriscus sylvestris, Aquilegia oxysepala, Argyrochosma nivea, Aristolochia cucurbitifolia, Arnica acaulis, Arnica chamissonis, Arnica longifolia, Arnica sororia, Fridericia platyphylla, Artabotrys hexapetalus, Artemisia afra, Artemisia annua, Artemisia arborescens, Artemisia argyi, Artemisia assoana, Artemisia austriaca, Artemisia caucasica, Artemisia diffusa, Artemisia fragrans, Artemisia frigida, Artemisia herba-alba, Artemisia ludoviciana, Artemisia mesatlantica, Artemisia montana, Artemisia nova, Arum maculatum, Asphodeline damascena, Aster koraiensis, Aster souliei, Astragalus macropterus, Astragalus peregrinus, Astragalus sieberi, Astragalus verrucosus, Asyneuma campanuloides, Atractylodes macrocephala, Aureolaria virginica, Baccharis genistelloides, Baccharis sagittalis, Baccharis salicifolia, Bacopa monniera, Bahiopsis triangularis, Balbisia calycina, Ballota acetabulosa, Ballota hirsuta, Ballota nigra, Berlinia grandiflora, Betonica officinalis, Betula pendula, Bidens frondosa, Bidens pilosa, Blepharis linariifolia, Boltonia asteroides, Bombax ceiba, Xerochrysum viscosum, Broussonetia papyrifera, Brownea ariza, Bryum argenteum, Bryum pseudotriquetrum, Calibrachoa parviflora, Calicotome villosa, Callicarpa nudiflora, Callistephus chinensis, Campanula pendula, Caragana spinosa, Carallia brachiata, Carduus nutans, Carduus tenuiflorus, Cassia javanica, Celtis australis, Centaurea alexandrina, Centaurea arenaria, Centaurea aspera, Centaurea cineraria, Centaurea collina, Centaurea cyanus, Centaurea horrida, Centaurea kilaea, Centaurea nervosa, Centaurea pallescens, Centaurea pseudomaculosa, Centaurea scoparia, Centaurea tougourensis, Centipeda minima, Cephalotaxus sinensis, Chaenomeles sinensis, Chiococca alba, Chrozophora tinctoria, Chrysanthemum indicum, Chrysanthemum morifolium, Chrysanthemum zawadskii, Cicerbita muralis, Cinnamomum kotoense, Cirsium arvense, Cirsium carolinianum, Cirsium japonicum, Cirsium oleraceum, Cirsium rhinoceros, Cistus incanus, Cistus ladanifer, Cistus laurifolius, Citrus sinensis, Clerodendrum bungei, Codonopsis clematidea, Codonopsis ovata, Colchicum autumnale, Colchicum speciosum, Coleus aromaticus , Colocasia escultenta, Conyza bonariensis, Corchorus depressus, Coriandrum sativum, Cota altissima, Cota palaestina, Crataegus laevigata, Crataegus monogyna, Crataegus orientalis, Crataegus sanguinea, Crepidomanes minutum, Crocus sativus , Crotalaria pallida, Cryptomeria japonica, Silene baccifera, Cupressus sempervirens, Cyclotrichium niveum, Carex fraseriana, Cynara humilis, Cyphostemma digitatum, Cyrtocymura scorpioides, Dalbergia hupeana, Dalbergia lanceolaria, Daphne feddei, Daphne genkwa, Daphne gnidium, Daphne laureola, Daphniphyllum angustifolium, Chrysanthemum lavandulifolium, Dicliptera chinensis, Digitalis ciliata, Digitalis grandiflora, Dioscorea oppositifolia, Doronicum macrophyllum, Dracocephalum multicaule, Dubautia arborea, Duhaldea cappa, Echinop ritro, Echinops echinatus, Echinops ritro, Eclipta prostrata, Elsholtzia ciliata, Elsholtzia rugulosa, Entada phaseoloides, Eremanthus veadeiroensis, Erica cinerea, Ericameria laricifolia, Erigeron annuus, Erigeron canadensis, Eriodictyon sessilifolium, Euterpe oleracea, Evandra aristata, Farsetia aegyptia, Ficus mucuso, Ficus nervosa, Ficus pumila, Ficus subcuneata, Fouquieria splendens, Fumaria capreolata , Fumaria officinalis , Fumaria schleicheri, Fumaria vaillantii , Gaillardia aristata, Galeopsis bifida, Garcinia bracteata, Garcinia nervosa, Gardenia resinifera, Verbena bipinnatifida, Glandularia hybrida, Glechoma hederacea, Globularia alypum, Globularia bisnagarica, Glycyrrhiza uralensis, Gonocaryum calleryanum, Tanacetum ferulaceum, Goyazianthus tetrastichus, Gratiola officinalis, Gutierrezia sarothrae, Gymnocarpium robertianum, Halenia elliptica, Haplopteris anguste-elongata, Hazardia squarrosa, Helichrysum arenarium, Helichrysum armenium, Holocarpha heermannii, Humboldtia laurifolia, Hypericum perforatum, Ilex leucoclada, Iris pseudacorus, Isocoma acradenia, Isodon oresbius, Isodon phyllostachys, Digitalis chalcantha, Itea parviflora, Itoa orientalis, Ixeridium laevigatum, Sabina chinensis, Juniperus communis, Juniperus sabina, Klasea flavescens, Knautia montana, Lactuca formosana, Lactuca perennis, Lactuca quercina, Lactuca viminea, Laennecia sophiifolia (Kunth) G.L.Nesom, Lagerstroemia indica, Lagochilus leiacanthus, Lagotis yunnanensis, Laguncularia racemosa, Lamyropsis cynaroides, Lantana montevidensis, Lavandula angustifolia, Lavandula dentata, Lawsonia alba , Layia hieracioides, Leontodon saxatilis, Leonurus japonicus, Libocedrus plumosa, Ligustrum japonicum, Ligustrum robustum, Limonium axillare, Limonium bicolor, Limonium sinense, Linaria macroura, Livistona australis, Lomelosia caucasica, Lorandersonia pulchella, Lotus uliginosus, Luetkea pectinata, Lugoa revoluta, Lupinus luteus, Lycopus europaeus, Lycopus lucidus, Lycopus virginicus, Maclura pomifera, Macrothelypteris torresiana, Madia sativa, Marchantia polymorpha, Marrubium cylleneum, Marrubium velutinum, Marrubium vulgare, Matricaria chamomilla, Meehania urticifolia, Melanargia galathea, Mentha piperita, Micromeria cristata, Mimosa tenuiflora, Mirabilis viscosa, Mitragyna speciosa, Plagiomnium affine, Molineria capitulata, Moraea sisyrinchium, Morinda morindoides, Moringa oleifera , Moringa peregrine, Moringa stenopetala , Mosla chinensis, Mosla scabra, Myoporum tenuifolium, Nannoglottis ravida, Notholaena greggii, Notobasis syriaca, Ocimum sanctum , Ocimum africanum, Odontites luteus, Oligochaeta divaricata, Omalotheca sylvatica, Onopordum acaulon, Onosma heterophylla, Origanum calcaratum, Origanum dictamnus , Origanum floribundum, Origanum majoricum, Origanum microphyllum, Origanum onites , Origanum syriacum , Origanum vulgare subsp. Glandulosum , Origanum vulgare subsp. Hirtum , Ormosia henryi, Osmanthus fortunei, Osmanthus fragrans, Osmanthus heterophyllus, Oxytropis falcata, Oxytropis ochrocephala, Pallenis hierochuntica, Paraburkholderia phymatum, Parkinsonia aculeata, Passiflora foetida, Passiflora incarnata, Paulownia coreana, Pedicularis longiflora, Pedicularis rex, Penstemon serrulatus, Perilla frutescens, Cryptolepis nigrescens, Petunia hybrida, Phillyrea latifolia, Phlomis bovei, Phlomis herba-venti, Phlomis samia, Phlomoides tuberosa, Phoradendron leucarpum, Picea neoveitchii, Picris hieracioides, Pilosella officinarum, Pinus armandii, Pinus morrisonicola, Plagiomnium ciliare, Plantago albicans, Plantago argentea, Plantago asiatica, Plantago holosteum, Plantago maritima , Platycodon grandiflorus, Pogostemon stellatus, Polylepis incana, Populus balsamifera, Populus deltoides, Populus nigra, Populus tremula, Pourouma guianensis, Premna fulva, Prostanthera melissifolia, Pseudostifftia kingii, Pteridium aquilinum, Pteris multifida, Pterogyne nitens, Pueraria montana, Pyrrhopappus carolinianus, Relhania corymbosa, Reseda muricata, Retama raetam, Rhamnus alaternus , Rhamnus davurica, Rhynchosia beddomei, Rosa rugosa, Rumex dentatus , Rumex vesicarius , Saccharum officinarum, Salix acutifolia, Salix lindleyana, Salvia atropatana, Salvia bucharica, Salvia candelabrum, Salvia fruticosa, Salvia mirzayanii, Salvia montbretii, Salvia sahendica, Salvia trijuga, Salvia sylvestris, Santolina pinnata, Satureja cuneifolia, Scapholeberis mucronata, Schoenia cassiniana, Scolopia spinosa, Scoparia dulcis, Scorzonera laciniata, Scutellaria albida, Scutellaria alpina, Scutellaria baicalensis, Scutellaria discolor, Scutellaria galericulata, Scutellaria immaculata, Scutellaria indica, Scutellaria ovata, Selaginella tamariscina , Senna didymobotrya, Senna italica, Serratula coronata, Serratula tinctoria, Sida galheirensis, Sideritis cretica, Sideritis leucantha, Sideritis raeseri, Sideritis taurica, Silene saxatilis, Silybum marianum, Sinningia cardinalis, Smilax perfoliata, Sonchus asper, Sophora secundiflora, Sphagneticola trilobata, Stachys aegyptiaca, Stachys ocymastrum, Stellaria media , Stevia rebaudiana , Striga asiatica, Striga gesnerioides, Strobilanthes crispus , Swertia tetrapetala, Symphyotrichum eatonii, Symphyotrichum subulatum, Tamarix dioica, Tanacetum parthenium, Tanacetum vulgare, Taxodium distichum, Taxus media, Taxus yunnanensis, Teucrium chamaedrys, Teucrium divaricatum, Teucrium japonicum, Teucrium polium, Theobroma cacao L. , Thymus capitatus , Thymus comosus, Thymus herba-barona, Thymus numidicus, Tilia tomentosa, Tinospora crispa , Trachelospermum jasminoides, Tragopogon pratensis, Trifolium pratense , Trypanosoma brucei, Turnera aphrodisiaca, Turnera diffusa , Turnera subulata, Turnera ulmifolia , Vachellia tortilis, Valeriana amurensis, Verbascum phlomoides, Verbascum songaricum, Verbena hybrida, Verbena officinalis , Vernonanthura nudiflora, Veronica chamaedrys, Veronica officinalis , Veronica orchidea, Veronica spuria, Veronica teucrium, Viburnum coriaceum, Viburnum cylindricum, Vicia sativa, Vicia subvillosa, Viola arvensis, Vitex agnus-castus, Vitis cinerea, Vitis vinifera, Volkameria inermis, Volutaria crupinoides, Wikstroemia canescens, Zea mays , Ziziphora clinopodioides and Ziziphora tenuior. Apigenin was first documented in 2006 (PMID: 16982614). Based on a literature review a small amount of articles have been published on Apigenin (PMID: 16844095) (PMID: 16648565) (PMID: 23304222).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0043837 (Apigenin)


  Mrv1652306222119252D          

 20 22  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   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
    0.7145   -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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
Download

3D MOL for NP0043837 (Apigenin)

NP0043837
     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.0245   -2.3841    1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -1.4512    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.3938    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.3590    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.2684   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    0.8022   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.9010   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081   -0.0215   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    0.1331   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873   -1.0696    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -1.1845    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    0.5663   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.5622   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    1.5502   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043    1.5302   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    2.5370   -1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886    0.4959   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.5072    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -1.5521    1.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -0.4502    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -2.1739    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.5571   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.7261   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    0.6712    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -1.8023    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -2.0389    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062    2.3346   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    2.4146   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622    0.4891   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637   -1.6140    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 11  5  1  0
 20 13  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 19 30  1  0
M  END
Download

3D SDF for NP0043837 (Apigenin)


  Mrv1652306222119252D          

 20 22  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   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
    0.7145   -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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

> <INCHI_KEY>
KZNIFHPLKGYRTM-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.2369

> <EXACT_MASS>
270.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.78231868537869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.706689133666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.074380554834784

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5746917607523745

> <JCHEM_PKA_STRONGEST_BASIC>
-5.381179969028214

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
72.91390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chamomile

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0043837 (Apigenin)

NP0043837
     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.0245   -2.3841    1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -1.4512    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.3938    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.3590    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.2684   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    0.8022   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.9010   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081   -0.0215   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    0.1331   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873   -1.0696    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -1.1845    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    0.5663   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.5622   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    1.5502   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043    1.5302   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    2.5370   -1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886    0.4959   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.5072    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -1.5521    1.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -0.4502    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -2.1739    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.5571   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.7261   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    0.6712    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -1.8023    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -2.0389    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062    2.3346   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    2.4146   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622    0.4891   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637   -1.6140    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 11  5  1  0
 20 13  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 19 30  1  0
M  END
Download

PDB for NP0043837 (Apigenin)

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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    7                                                       
CONECT   18   14                                                            
CONECT   19   12                                                            
CONECT   20    3                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END
Download

3D PDB for NP0043837 (Apigenin)

COMPND    NP0043837
HETATM    1  O1  UNL     1      -2.024  -2.384   1.521  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.467  -1.451   0.895  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.083  -1.394   0.789  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.498  -0.359   0.095  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.961  -0.268  -0.036  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.489   0.802  -0.750  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.859   0.901  -0.882  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.708  -0.022  -0.332  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.096   0.133  -0.500  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.187  -1.070   0.367  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.817  -1.185   0.509  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.258   0.566  -0.461  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.543   0.562  -0.394  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.331   1.550  -0.989  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.704   1.530  -0.908  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.480   2.537  -1.516  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.289   0.496  -0.215  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.569  -0.507   0.393  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.158  -1.552   1.094  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.188  -0.450   0.288  1.00  0.00           C  
HETATM   21  H1  UNL     1       0.507  -2.174   1.260  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.854   1.557  -1.203  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.287   1.726  -1.433  1.00  0.00           H  
HETATM   24  H4  UNL     1       6.630   0.671   0.191  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.873  -1.802   0.803  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.451  -2.039   1.076  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.806   2.335  -1.519  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.790   2.415  -2.473  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.362   0.489  -0.157  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.164  -1.614   1.184  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    4   21
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9   10
CONECT    9   24
CONECT   10   11   11   25
CONECT   11   26
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   27
CONECT   15   16   17   17
CONECT   16   28
CONECT   17   18   29
CONECT   18   19   20   20
CONECT   19   30
END
Download

SMILES for NP0043837 (Apigenin)

OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
Download

INCHI for NP0043837 (Apigenin)

InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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View in JSmolView DFT Assignments3D Conformers
Synonyms
ValueSource
2-(p-Hydroxyphenyl)-5,7-dihydroxychromoneChEBI
4',5,7-TrihydroxyflavoneChEBI
5,7,4'-TrihydroxyflavoneChEBI
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyroneChEBI
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-oneChEBI
C.I. natural yellow 1ChEBI
ChamomileChEBI
SpigeninChEBI
VersulinChEBI
4',5,7-Trihydroxy-flavoneHMDB
4,5, 7-TrihydroxyflavoneHMDB
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-oneHMDB
ApigenolHMDB
4’,5,7-TrihydroxyflavonePhytoBank
5,7,4’-TrihydroxyflavonePhytoBank
5,7-Dihydroxy-2-(4-Hydroxyphenyl)chromen-4-onePhytoBank
5,7-Dihydroxy-2-p-hydroxyphenyl-4-chromenonePhytoBank
ApegeninPhytoBank
ApigeninPhytoBank
ApigeninePhytoBank
Chemical FormulaC15H10O5
Average Mass270.2369 Da
Monoisotopic Mass270.05282 Da
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional Namechamomile
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
InChI Identifier
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
InChI KeyKZNIFHPLKGYRTM-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-23View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-23View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-23View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, C2D6OS, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-23View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-23View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 50 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, dmso, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Abies pindrowLOTUS Database
Abies spectabilisLOTUS Database
Acacia aromaKNApSAcK Database
Acanthus ilicifoliusKNApSAcK Database
Acer oblongumLOTUS Database
Achillea atrataLOTUS Database
Achillea atrata L.ssp.multifidaKNApSAcK Database
Achillea clavennaeKNApSAcK Database
Achillea fragrantissimaLOTUS Database
Achillea ligusticaLOTUS Database
Achillea millefoliumKNApSAcK Database
Achillea pannonicaLOTUS Database
Achlys triphyllaLOTUS Database
Achyrocline alataLOTUS Database
Actinidia chinensisFooDB
Adhatoda vasicaPlant
Aechmea glomerataKNApSAcK Database
Aeginetia indicaLOTUS Database
Agaricus bisporusFooDB
AgaveFooDB
Aglaia cucullataLOTUS Database
Aglaia foveolataLOTUS Database
Agrimonia pilosaKNApSAcK Database
Ailanthus altissimaLOTUS Database
Ajuga decumbensLOTUS Database
Albizia julibrissinLOTUS Database
Allium ampeloprasumFooDB
Allium ascalonicumFooDB
Allium cepaFooDB
Allium cepa L.FooDB
Allium fistulosumFooDB
Allium obliquumPlant
Allium rotundumLOTUS Database
Allium sativumKNApSAcK Database
Allium schoenoprasumFooDB
Allium tuberosumFooDB
Aloe spp.Plant
Aloysia citrodoraLOTUS Database
Aloysia triphyllaFooDB
Alpinia officinarumLOTUS Database
AmaranthusFooDB
Amberboa ramosaKNApSAcK Database
Ambrosia artemisiifoliaLOTUS Database
Ambrosia artemisioidesLOTUS Database
Amelanchier alnifoliaFooDB
Anacardium occidentaleFooDB
Anadenanthera colubrinaLOTUS Database
Ananas comosusFooDB
Anaphalis contortaLOTUS Database
Anaphalis lacteaLOTUS Database
Anaphalis margaritaceaLOTUS Database
Andrographis paniculataLOTUS Database
Anethum graveolensFooDB
Angelica keiskeiFooDB
Anisomeles indicaKNApSAcK Database
Annona cherimolaFooDB
Annona muricataFooDB
Annona reticulataFooDB
Annona squamosaFooDB
Antennaria dioicaLOTUS Database
Anthemis altissimaKNApSAcK Database
Anthemis auriculataLOTUS Database
Anthemis pseudocotulaLOTUS Database
Anthriscus cerefoliumFooDB
Anthriscus sylvestrisLOTUS Database
Antirrhinum majusKNApSAcK Database
Antirrhinum spp.KNApSAcK Database
Apis mellifera ligusticaKNApSAcK Database
Apium graveolensKNApSAcK Database
Apium graveolens var. dulceFooDB
Apium graveolens var. rapaceumFooDB
Apium graveolens var. secalinumFooDB
Aquilegia ecalcarataKNApSAcK Database
Aquilegia oxysepalaLOTUS Database
Arachis hypogaeaFooDB
Arctium lappaFooDB
Argyrochosma niveaLOTUS Database
Aristolochia cucurbitifoliaLOTUS Database
Armoracia rusticanaFooDB
Arnica acaulisLOTUS Database
Arnica chamissonisLOTUS Database
Arnica longifoliaLOTUS Database
Arnica sororiaLOTUS Database
Arrabidaea brachypodaLOTUS Database
Artabotrys hexapetalusLOTUS Database
Artabotrys uncinatusKNApSAcK Database
Artemisia afraLOTUS Database
Artemisia annuaLOTUS Database
Artemisia arborescensLOTUS Database
Artemisia argyiLOTUS Database
Artemisia assoanaLOTUS Database
Artemisia austriacaLOTUS Database
Artemisia caucasicaLOTUS Database
Artemisia diffusaLOTUS Database
Artemisia dracunculusFooDB
Artemisia fragransLOTUS Database
Artemisia frigidaLOTUS Database
Artemisia herba-albaLOTUS Database
Artemisia ludovicianaLOTUS Database
Artemisia mesatlanticaLOTUS Database
Artemisia minorKNApSAcK Database
Artemisia montanaLOTUS Database
Artemisia novaLOTUS Database
Artemisia vestitaKNApSAcK Database
Artemisia vulgarisFooDB
Artocarpus altilisFooDB
Artocarpus heterophyllusFooDB
Arum maculatumLOTUS Database
Asparagus officinalisKNApSAcK Database
Asphodeline damascenaLOTUS Database
Asphodeline globiferaKNApSAcK Database
Aster koraiensisLOTUS Database
Aster soulieiLOTUS Database
Astragalus macropterusLOTUS Database
Astragalus peregrinusLOTUS Database
Astragalus sieberiLOTUS Database
Astragalus verrucosusLOTUS Database
Asyneuma campanuloidesLOTUS Database
Atractylodes macrocephalaLOTUS Database
Attalea speciosaFooDB
Aureolaria virginicaLOTUS Database
Auricularia auricula-judaeFooDB
Auricularia polytrichaFooDB
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Baccharis gaudichaudianaKNApSAcK Database
Baccharis genistelloidesLOTUS Database
Baccharis sagittalisLOTUS Database
Baccharis salicifoliaLOTUS Database
Bacopa monnieraKNApSAcK Database
Bacopa monnieriPlant
Bahiopsis triangularisLOTUS Database
Balbisia calycinaLOTUS Database
Ballota acetabulosaLOTUS Database
Ballota hirsutaLOTUS Database
Ballota nigraLOTUS Database
Basella albaFooDB
Bellis perennisKNApSAcK Database
Benincasa hispidaFooDB
Berlinia grandifloraLOTUS Database
Bertholletia excelsaFooDB
Beta vulgarisFooDB
Beta vulgaris ssp. ciclaFooDB
Betonica officinalisLOTUS Database
Betula nigraKNApSAcK Database
Betula pendulaLOTUS Database
Bidens frondosaLOTUS Database
Bidens pilosaLOTUS Database
Bidens tripartitaKNApSAcK Database
Biebersteinia orphanidisKNApSAcK Database
Blepharis linariifoliaLOTUS Database
Blepharis sindicaKNApSAcK Database
Bletilla formosanaKNApSAcK Database
Boehmeria niveaKNApSAcK Database
Boltonia asteroidesLOTUS Database
Bombax ceibaLOTUS Database
Borago officinalisFooDB
Bracteantha viscosaLOTUS Database
Brassica alboglabraFooDB
Brassica junceaFooDB
Brassica napusFooDB
Brassica napus var. napusFooDB
Brassica oleraceaKNApSAcK Database
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gemmiferaFooDB
Brassica oleracea var. gongylodesFooDB
Brassica oleracea var. italicaFooDB
Brassica oleracea var. sabaudaFooDB
Brassica oleracea var. viridisFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisFooDB
Brassica rapa var. pekinensisFooDB
Brassica rapa var. rapaFooDB
Brassica ruvoFooDB
Brosimum alicastrumFooDB
Broussonetia papyriferaLOTUS Database
Brownea arizaLOTUS Database
Bryum argenteumLOTUS Database
Bryum pseudotriquetrumLOTUS Database
Buddleja officinalisKNApSAcK Database
Bulbine capitataKNApSAcK Database
Byrsonima crassifoliaFooDB
Cadia purpureaKNApSAcK Database
Cajanus cajanFooDB
Calibrachoa parvifloraLOTUS Database
Calicotome villosaLOTUS Database
Callicarpa nudifloraLOTUS Database
Callistephus chinensisLOTUS Database
Calophyllum pinetorumKNApSAcK Database
Campanula pendulaLOTUS Database
Campsis grandifloraKNApSAcK Database
Canarium ovatumFooDB
Cannabis indicaKNApSAcK Database
Cannabis inflorescencesKNApSAcK Database
Cannabis sativaKNApSAcK Database
Cantharellus cibariusFooDB
Capparis himalayensisKNApSAcK Database
Capparis spinosaFooDB
Capsicum annuumFooDB
Capsicum annuum L.FooDB
Capsicum annuum var. annuumFooDB
Capsicum chinenseFooDB
Capsicum pubescensFooDB
Caragana spinosaLOTUS Database
Carallia brachiataLOTUS Database
Carduus nutansLOTUS Database
Carduus tenuiflorusLOTUS Database
Carica papaya L.FooDB
Carissa macrocarpaFooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
CaryaFooDB
Carya illinoinensisFooDB
Casearia ilicifoliaKNApSAcK Database
Cassia javanicaLOTUS Database
CastaneaFooDB
Castanea crenataFooDB
Castanea mollissimaFooDB
Castanea sativaFooDB
Celtis australisLOTUS Database
Centaurea alexandrinaLOTUS Database
Centaurea arenariaLOTUS Database
Centaurea asperaLOTUS Database
Centaurea cinerariaLOTUS Database
Centaurea collinaLOTUS Database
Centaurea cyanusLOTUS Database
Centaurea horridaLOTUS Database
Centaurea kilaeaLOTUS Database
Centaurea nervosaLOTUS Database
Centaurea pallescensLOTUS Database
Centaurea pseudomaculosaLOTUS Database
Centaurea scopariaLOTUS Database
Centaurea tougourensisLOTUS Database
Centipeda minimaLOTUS Database
Cephalotaxus fortuneiKNApSAcK Database
Cephalotaxus koreanaKNApSAcK Database
Cephalotaxus sinensisLOTUS Database
Cephalotaxus wilsonianaKNApSAcK Database
Ceratonia siliquaFooDB
Chaenomeles sinensisLOTUS Database
Chamaecyparis pisiferaKNApSAcK Database
Chamaemelum nobileFooDB
Chamerion angustifoliumFooDB
Chamomilla recutinaKNApSAcK Database
Chamomilla recutita (L.) RauschertKNApSAcK Database
Cheilanthes bullosaKNApSAcK Database
Chenopodium albumFooDB
Chenopodium quinoaFooDB
Chiococca albaLOTUS Database
Chrozophora tinctoriaLOTUS Database
Chrysanthemum borealeKNApSAcK Database
Chrysanthemum cineraiaefoliumKNApSAcK Database
Chrysanthemum coronariumFooDB
Chrysanthemum indicumLOTUS Database
Chrysanthemum morifoliumLOTUS Database
Chrysanthemum zawadskiiLOTUS Database
Chrysothamnus nauseosusKNApSAcK Database
Cicer arietinumFooDB
Cicerbita muralisLOTUS Database
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum aromaticumFooDB
Cinnamomum kotoenseLOTUS Database
Cinnamomum verumFooDB
CirsiumFooDB
Cirsium arvenseLOTUS Database
Cirsium carolinianumLOTUS Database
Cirsium japonicumLOTUS Database
Cirsium oleraceumLOTUS Database
Cirsium rhinocerosLOTUS Database
Cistus incanusLOTUS Database
Cistus ladaniferLOTUS Database
Cistus laurifoliusLOTUS Database
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantiifoliaFooDB
Citrus latifoliaFooDB
Citrus limonFooDB
Citrus maximaFooDB
Citrus paradisiFooDB
Citrus reticulataFooDB
Citrus sinensisLOTUS Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cladogynos orientalisKNApSAcK Database
Clerodendrum bungeiLOTUS Database
Cochlospermum gillivraeiKNApSAcK Database
Cocos nuciferaFooDB
Codonopsis clematideaLOTUS Database
Codonopsis ovataLOTUS Database
Coffea arabica L.FooDB
Coffea canephoraFooDB
Colchicum autumnaleLOTUS Database
Colchicum speciosumLOTUS Database
Coleus aromaticusPlant
Colocasia esculentaFooDB
Colocasia escultentaPlant
Conyza bonariensisLOTUS Database
Corchorus depressusLOTUS Database
Corchorus olitoriusFooDB
Coriandrum sativumLOTUS Database
Coriandrum sativum L.FooDB
CorylusFooDB
Corylus avellanaFooDB
Cota altissimaLOTUS Database
Cota palaestinaLOTUS Database
Crataegus laevigataLOTUS Database
Crataegus monogynaLOTUS Database
Crataegus orientalisLOTUS Database
Crataegus sanguineaLOTUS Database
Crateva religiosaFooDB
Crepidomanes minutumLOTUS Database
Crocus sativusPlant
Crotalaria pallidaLOTUS Database
Cryptomeria japonicaLOTUS Database
Cucubalus bacciferLOTUS Database
Cucumis meloFooDB
Cucumis metuliferusFooDB
Cucumis sativus L.FooDB
CucurbitaFooDB
Cucurbita maximaFooDB
Cucurbita moschataFooDB
Cuminum cyminumFooDB
Cupressus sempervirensLOTUS Database
Curcuma longaFooDB
Cyclotrichium niveumLOTUS Database
Cydonia oblongaFooDB
Cymbopogon citratusFooDB
Cymophyllus fraseriLOTUS Database
Cynara cardunculusFooDB
Cynara humilisLOTUS Database
Cynara scolymusFooDB
Cyphostemma digitatumLOTUS Database
Cyrtocymura scorpioidesLOTUS Database
Dalbergia hupeanaLOTUS Database
Dalbergia lanceolariaLOTUS Database
Daphne feddeiLOTUS Database
Daphne genkwaLOTUS Database
Daphne genkwa Sieb.et Zucc.KNApSAcK Database
Daphne gnidiumLOTUS Database
Daphne laureolaLOTUS Database
Daphne sericeaKNApSAcK Database
Daphniphyllum angustifoliumLOTUS Database
Daucus carotaKNApSAcK Database
Daucus carota ssp. sativusFooDB
Dendranthema lavandulifoliumLOTUS Database
Dicliptera chinensisLOTUS Database
Digitalis ciliataLOTUS Database
Digitalis grandifloraLOTUS Database
Dimocarpus longanFooDB
DioscoreaFooDB
Dioscorea oppositifoliaLOTUS Database
Dioscorea pentaphyllaFooDB
DiospyrosFooDB
Diospyros kakiFooDB
Diospyros virginianaFooDB
Doronicum macrophyllumLOTUS Database
Dracocephalum multicauleLOTUS Database
Dubautia arboreaLOTUS Database
Duhaldea cappaLOTUS Database
Durio zibethinusFooDB
Dysphania ambrosioidesFooDB
Echinop ritro-
Echinops echinatusLOTUS Database
Echinops ritroLOTUS Database
Eclipta prostrataLOTUS Database
ElaeisFooDB
Eleocharis dulcisFooDB
Elettaria cardamomumFooDB
Elsholtzia bodinieriKNApSAcK Database
Elsholtzia ciliataLOTUS Database
Elsholtzia rugulosaLOTUS Database
Empetrum nigrumFooDB
Enhalus acoroidesKNApSAcK Database
Entada phaseoloidesLOTUS Database
Ephedra sinicaKNApSAcK Database
Epimedium acuminatumKNApSAcK Database
Epimedium brevicornumKNApSAcK Database
Epimedium davidiiKNApSAcK Database
Epimedium dolichostemenKNApSAcK Database
Epimedium fargesiiKNApSAcK Database
Epimedium franchetiiKNApSAcK Database
Epimedium koreanumKNApSAcK Database
Epimedium leishanenseKNApSAcK Database
Epimedium leptorrhizumKNApSAcK Database
Epimedium membranaceumKNApSAcK Database
Epimedium myrianthumKNApSAcK Database
Epimedium pauciflorumKNApSAcK Database
Epimedium pubescensKNApSAcK Database
Epimedium sagittatumKNApSAcK Database
Epimedium stellatumKNApSAcK Database
Epimedium wushanenseKNApSAcK Database
Epimedium zhenbaenseKNApSAcK Database
Epimedium zhushanenseKNApSAcK Database
Eragrostis tefFooDB
Eremanthus veadeiroensisLOTUS Database
Erica cinereaLOTUS Database
Ericameria laricifoliaLOTUS Database
Erigeron annuusLOTUS Database
Erigeron canadensisLOTUS Database
Eriobotrya japonicaFooDB
Eriodictyon sessilifoliumLOTUS Database
Eruca vesicaria subsp. SativaFooDB
Eugenia javanicaFooDB
Eugenia unifloraFooDB
Euterpe oleraceaLOTUS Database
Eutrema japonicumFooDB
Evandra aristataLOTUS Database
Fagopyrum esculentumFooDB
Fagopyrum tataricumFooDB
FagusFooDB
Farsetia aegyptiaLOTUS Database
Feijoa sellowianaFooDB
Ficus caricaFooDB
Ficus formosanaKNApSAcK Database
Ficus hirtaKNApSAcK Database
Ficus mucusoLOTUS Database
Ficus nervosaLOTUS Database
Ficus pumilaLOTUS Database
Ficus subcuneataLOTUS Database
Flammulina velutipesFooDB
Foeniculum vulgareFooDB
Fouquieria splendensLOTUS Database
Fragaria x ananassaFooDB
Fumaria capreolataPlant
Fumaria officinalisPlant
Fumaria schleicheriPlant
Fumaria vaillantiiPlant
Gaillardia aristataLOTUS Database
Gaillardia aristata Pursh.KNApSAcK Database
Galeopsis bifidaLOTUS Database
Garcinia bracteataKNApSAcK Database
Garcinia bracteata (nom. inval.)Plant
Garcinia dulcisKNApSAcK Database
Garcinia mangostanaFooDB
Garcinia multifloraKNApSAcK Database
Garcinia neglectaKNApSAcK Database
Garcinia nervosaLOTUS Database
Gardenia resiniferaLOTUS Database
Gaylussacia baccataFooDB
Genista ephedroidesKNApSAcK Database
Gentiana trifloraKNApSAcK Database
Ginkgo bilobaKNApSAcK Database
Glandularia bipinnatifidaPlant
Glandularia hybridaLOTUS Database
Glechoma hederaceaLOTUS Database
Globularia alypumLOTUS Database
Globularia bisnagaricaLOTUS Database
Glycine maxFooDB
Glycyrrhiza uralensisLOTUS Database
Gnaphalium affineKNApSAcK Database
Gonocaryum calleryanumLOTUS Database
Gonospermum ferulaceumLOTUS Database
GossypiumFooDB
Goyazianthus tetrastichusLOTUS Database
Gratiola officinalisLOTUS Database
Grifola frondosaFooDB
Gutierrezia sarothraeLOTUS Database
Gymnocarpium robertianumLOTUS Database
Halenia ellipticaLOTUS Database
Halophila johnsoniiKNApSAcK Database
Halophila stipulaceaKNApSAcK Database
Haplopteris anguste-elongataLOTUS Database
Hazardia squarrosaLOTUS Database
Hedysarum alpinumFooDB
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Helichrysum arenariumLOTUS Database
Helichrysum armeniumLOTUS Database
Helichrysum graveolenKNApSAcK Database
Hibiscus sabbariffaFooDB
Hippophae rhamnoidesFooDB
Holocarpha heermanniiLOTUS Database
Hordeum vulgareFooDB
Houttuynia cordataKNApSAcK Database
Humboldtia laurifoliaLOTUS Database
Hypericum perforatumLOTUS Database
Hyssopus officinalis L.FooDB
Ibicella luteaKNApSAcK Database
Ilex leucocladaLOTUS Database
Illicium verumFooDB
Indigofera tetranthaKNApSAcK Database
Ipomoea aquaticaFooDB
Ipomoea batatasFooDB
Iris pseudacorusLOTUS Database
Isocoma acradeniaLOTUS Database
Isodon oresbiusLOTUS Database
Isodon phyllostachysLOTUS Database
Isoplexis chalcanthaLOTUS Database
Itea parvifloraLOTUS Database
Itoa orientalisLOTUS Database
Ixeridium laevigatumLOTUS Database
JuglansFooDB
Juglans ailanthifoliaFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Juglans regiaFooDB
Juniperus chinensis-
Juniperus communisLOTUS Database
Juniperus sabinaLOTUS Database
Klasea flavescensLOTUS Database
Knautia montanaLOTUS Database
Kummerowia striataKNApSAcK Database
Lablab purpureusFooDB
Lactuca formosanaLOTUS Database
Lactuca indicaKNApSAcK Database
Lactuca perennis L.LOTUS Database
Lactuca quercina L.LOTUS Database
Lactuca sativaFooDB
Lactuca vimineaLOTUS Database
Laennecia sophiifoliaPlant
Laennecia sophiifolia (Kunth) G.L.NesomKNApSAcK Database
Lagenaria sicerariaFooDB
Lagerstroemia indicaLOTUS Database
Lagochilus leiacanthusLOTUS Database
Lagotis yunnanensisLOTUS Database
Laguncularia racemosaLOTUS Database
Lamyropsis cynaroidesLOTUS Database
Lantana montevidensisLOTUS Database
Larrea divaricataKNApSAcK Database
Larrea tridentataKNApSAcK Database
Lathyrus sativusFooDB
Laurus nobilis L.FooDB
Lavandula angustifoliaLOTUS Database
Lavandula dentataLOTUS Database
Lawsonia albaPlant
Layia hieracioidesLOTUS Database
Leiothrix curvifoliaKNApSAcK Database
Lens culinarisFooDB
Lentinus edodesFooDB
Leontodon saxatilisLOTUS Database
Leonurus japonicusLOTUS Database
Lepidium sativumFooDB
Lespedeza virgataKNApSAcK Database
Leucas asperaKNApSAcK Database
Leucophyllum ambiguumKNApSAcK Database
Levisticum officinaleFooDB
Libocedrus plumosaLOTUS Database
Ligustrum japonicumLOTUS Database
Ligustrum robustumLOTUS Database
Limonium axillareLOTUS Database
Limonium bicolorLOTUS Database
Limonium sinenseLOTUS Database
Linaria macrouraLOTUS Database
Linum usitatissimumFooDB
Litchi chinensisFooDB
Livistona australisLOTUS Database
Lomelosia caucasicaLOTUS Database
Lonicera gracilipes var. glandulosaKNApSAcK Database
Lonicera japonicaKNApSAcK Database
Lorandersonia pulchellaLOTUS Database
Lotus uliginosusLOTUS Database
Luetkea pectinataLOTUS Database
Luffa aegyptiacaFooDB
Lugoa revolutaLOTUS Database
LupinusFooDB
Lupinus albusFooDB
Lupinus luteusLOTUS Database
Lychnis flos-cuculi L.KNApSAcK Database
Lycopus europaeusLOTUS Database
Lycopus lucidusLOTUS Database
Lycopus virginicusLOTUS Database
MacadamiaFooDB
Macadamia tetraphyllaFooDB
Maclura pomiferaLOTUS Database
Macrothelypteris torresianaLOTUS Database
Madia sativaLOTUS Database
Malpighia emarginataFooDB
MalusFooDB
Malus pumilaFooDB
Mammea americanaFooDB
Mangifera indicaKNApSAcK Database
Manihot esculentaFooDB
Manilkara zapotaFooDB
Maranta arundinaceaFooDB
Marchantia polymorphaLOTUS Database
Marrubium cylleneumLOTUS Database
Marrubium velutinumLOTUS Database
Marrubium vulgareLOTUS Database
Matricaria chamomillaLOTUS Database
Matricaria recutitaFooDB
Matteuccia struthiopterisFooDB
Medicago arabicaKNApSAcK Database
Medicago sativaKNApSAcK Database
Medicago truncatulaKNApSAcK Database
Meehania urticifoliaLOTUS Database
Melanargia galatheaLOTUS Database
Melandrium albumKNApSAcK Database
Melissa officinalis L.FooDB
MenthaFooDB
Mentha aquaticaFooDB
Mentha aquatica L.KNApSAcK Database
Mentha arvensisFooDB
Mentha piperitaLOTUS Database
Mentha pulegiumKNApSAcK Database
Mentha spicataFooDB
Mentha x piperitaKNApSAcK Database
Mespilus germanicaFooDB
Metroxylon saguFooDB
Micromeria cristataLOTUS Database
Microtoena prainianaKNApSAcK Database
Mimosa hostilisKNApSAcK Database
Mimosa tenuifloraLOTUS Database
Mirabilis viscosaLOTUS Database
Mitragyna speciosaPlant
Mnium affineLOTUS Database
Molineria capitulataLOTUS Database
Momordica charantiaFooDB
Moraea sisyrinchiumLOTUS Database
MorchellaceaeFooDB
Morella rubraFooDB
Morinda morindoidesLOTUS Database
Moringa oleiferaPlant
Moringa peregrinaPlant
Moringa stenopetalaPlant
MorusFooDB
Morus nigraFooDB
Mosla chinensisLOTUS Database
Mosla scabraLOTUS Database
Musa acuminataFooDB
Musa x paradisiacaFooDB
Myoporum tenuifoliumLOTUS Database
MyricaFooDB
Myristica fragransFooDB
Nannoglottis ravidaLOTUS Database
NelumboFooDB
Nelumbo nuciferaFooDB
Nephelium lappaceumFooDB
Newbouldia laevisKNApSAcK Database
Notholaena candidaKNApSAcK Database
Notholaena greggiiLOTUS Database
Notobasis syriacaLOTUS Database
Nuphar luteaFooDB
Nymphaea albaKNApSAcK Database
Ocimum americanum L.var.pilosum (Willd.) PatonKNApSAcK Database
Ocimum basilicumFooDB
Ocimum kilimandscharicum L.KNApSAcK Database
Ocimum minimum L.KNApSAcK Database
Ocimum sanctumKNApSAcK Database
Ocimum tenuiflorumPlant
Ocimum tenuiflorum L.KNApSAcK Database
Ocimum x citriodorumLOTUS Database
Ocimum x citriodorum Vis.KNApSAcK Database
Odontites luteusLOTUS Database
Oenothera biennisFooDB
Olea europaeaFooDB
Oligochaeta divaricataLOTUS Database
Omalotheca sylvaticaLOTUS Database
Onopordum acanthiumKNApSAcK Database
Onopordum acaulonLOTUS Database
Onosma heterophyllaLOTUS Database
Onosma hispidaKNApSAcK Database
OpuntiaFooDB
Opuntia cochenilliferaFooDB
Opuntia macrorhizaFooDB
Origanum calcaratumPlant
Origanum dictamnusPlant
Origanum floribundumPlant
Origanum majoranaFooDB
Origanum majoricumPlant
Origanum microphyllumPlant
Origanum onitesPlant
Origanum syriacumPlant
Origanum vulgareFooDB
Origanum vulgare subsp. GlandulosumPlant
Origanum vulgare subsp. HirtumPlant
Origanum X majoricumFooDB
Ormosia henryiLOTUS Database
Oryza rufipogonFooDB
Oryza sativaFooDB
Osmanthus fortuneiLOTUS Database
Osmanthus fragransLOTUS Database
Osmanthus heterophyllusLOTUS Database
Oxytropis falcataLOTUS Database
Oxytropis ochrocephalaLOTUS Database
Pachyrhizus erosusFooDB
Pallenis hierochunticaLOTUS Database
Panax ginsengFooDB
Pangium eduleFooDB
Panicum miliaceumFooDB
PapaverFooDB
Paraburkholderia phymatum-
Parkinsonia aculeataLOTUS Database
Passiflora edulisFooDB
Passiflora foetidaLOTUS Database
Passiflora incarnataLOTUS Database
Pastinaca sativaFooDB
Paulownia coreanaLOTUS Database
Pedicularis longifloraLOTUS Database
Pedicularis longiflora var. tubiformisKNApSAcK Database
Pedicularis rexLOTUS Database
Pediomelum esculentumFooDB
Penstemon serrulatusLOTUS Database
Perideridia oreganaFooDB
Perilla frutescensLOTUS Database
Periploca nigrescensLOTUS Database
Persea americanaFooDB
Petasites japonicusFooDB
Petroselinum crispumFooDB
Petunia hybridaKNApSAcK Database
Petunia x hybridaPlant
Phaseolus coccineusFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
Phillyrea latifoliaLOTUS Database
Phlomis boveiLOTUS Database
Phlomis herba-ventiLOTUS Database
Phlomis nissoliiKNApSAcK Database
Phlomis samiaLOTUS Database
Phlomoides tuberosaLOTUS Database
Phoenix dactyliferaFooDB
Phoradendron leucarpumLOTUS Database
Photinia melanocarpaFooDB
Phyllostachys edulisFooDB
PhysalisFooDB
Physalis philadelphica var. immaculataFooDB
Physocarpus capitatusKNApSAcK Database
Phytolacca americanaFooDB
Picea neoveitchiiLOTUS Database
Picris cyanocarpaKNApSAcK Database
Picris hieracioidesLOTUS Database
Picris kamtschaticaKNApSAcK Database
Pilosella officinarumLOTUS Database
Pimenta dioicaFooDB
Pimpinella anisumFooDB
PinusFooDB
Pinus armandiiLOTUS Database
Pinus edulisFooDB
Pinus morrisonicolaLOTUS Database
Pinus sibiricaKNApSAcK Database
Piper nigrum L.FooDB
Pistacia veraFooDB
Pisum sativumFooDB
Plagiomnium ciliareLOTUS Database
Plantago albicansLOTUS Database
Plantago argenteaPlant
Plantago asiaticaLOTUS Database
Plantago holosteumPlant
Plantago majorKNApSAcK Database
Plantago maritimaPlant
Platycodon grandiflorusLOTUS Database
Pleurotus ostreatusFooDB
Podocarpus fasciculusKNApSAcK Database
Pogostemon cablinKNApSAcK Database
Pogostemon stellatusLOTUS Database
Polygonum alpinumFooDB
Polygonum cuspidatumKNApSAcK Database
Polylepis incanaLOTUS Database
Populus balsamiferaLOTUS Database
Populus deltoidesLOTUS Database
Populus nigraLOTUS Database
Populus tremulaLOTUS Database
Portulaca oleraceaFooDB
Pourouma guianensisLOTUS Database
Pouteria sapotaFooDB
Premna fulvaLOTUS Database
Prostanthera melissifoliaLOTUS Database
Prunus armeniacaFooDB
Prunus aviumKNApSAcK Database
Prunus avium L.FooDB
Prunus cerasusFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Prunus persica var. nucipersicaFooDB
Prunus persica var. persicaFooDB
Prunus tomentosaFooDB
Prunus virginianaFooDB
Pseudostifftia kingiiLOTUS Database
Psidium cattleianumFooDB
Psidium guajavaFooDB
Psophocarpus tetragonolobusFooDB
Pteridium aquilinumLOTUS Database
Pteris multifidaLOTUS Database
Pterogyne nitensLOTUS Database
Pueraria montanaLOTUS Database
Punica granatumKNApSAcK Database
Pyrrhopappus carolinianusLOTUS Database
Pyrus communisFooDB
Pyrus pyrifoliaFooDB
QuercusFooDB
Raphanus sativusKNApSAcK Database
Raphanus sativus var. longipinnatusFooDB
Raphanus sativus var. sativusFooDB
Relhania corymbosaLOTUS Database
Reseda muricataLOTUS Database
Reseda muricata C.Presl.KNApSAcK Database
Retama raetamLOTUS Database
Rhamnus alaternusPlant
Rhamnus davuricaPlant
Rhaponticum carthamoidesKNApSAcK Database
Rheum rhabarbarumFooDB
Rhodiola kirilowiiKNApSAcK Database
Rhodiola roseaKNApSAcK Database
Rhynchosia beddomeiLOTUS Database
Ribes aureumFooDB
Ribes glandulosumFooDB
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
RosaFooDB
Rosa rugosaLOTUS Database
Rosmarinus officinalisKNApSAcK Database
Rubus arcticusFooDB
Rubus chamaemorusFooDB
Rubus idaeusFooDB
Rubus occidentalisFooDB
Rubus spectabilisFooDB
RumexFooDB
Rumex acetosaFooDB
Rumex articusFooDB
Rumex dentatusPlant
Rumex vesicariusPlant
Saccharum officinarumLOTUS Database
Sagittaria latifoliaFooDB
Salix acutifoliaLOTUS Database
Salix lindleyanaLOTUS Database
Salix pulchraFooDB
Salvia aegyptiacaKNApSAcK Database
Salvia albimaculataKNApSAcK Database
Salvia atropatanaLOTUS Database
Salvia bucharicaLOTUS Database
Salvia candelabrumLOTUS Database
Salvia elegansFooDB
Salvia fruticosaLOTUS Database
Salvia glutinosaKNApSAcK Database
Salvia hispanicaFooDB
Salvia horminumKNApSAcK Database
Salvia kopolnoviiKNApSAcK Database
Salvia lavandulaefoliaKNApSAcK Database
Salvia lavandulifoliaKNApSAcK Database
Salvia limbataKNApSAcK Database
Salvia mirzayaniiLOTUS Database
Salvia montbretiiLOTUS Database
Salvia moorcroftianaKNApSAcK Database
Salvia nemorosaKNApSAcK Database
Salvia officinalisKNApSAcK Database
Salvia palaestinaKNApSAcK Database
Salvia pedicellataKNApSAcK Database
Salvia pinnataKNApSAcK Database
Salvia pratensisKNApSAcK Database
Salvia rosmarinusFooDB
Salvia sahendicaLOTUS Database
Salvia sclareaKNApSAcK Database
Salvia stamineaKNApSAcK Database
Salvia trijugaLOTUS Database
Salvia verbenacaKNApSAcK Database
Salvia x sylvestrisLOTUS Database
Salvia yosgadensisKNApSAcK Database
Sambucus nigraFooDB
Sambucus nigra L.FooDB
Santolina chamaecyperissusKNApSAcK Database
Santolina pinnataLOTUS Database
Sapindus mukorossiKNApSAcK Database
Satureja cuneifoliaLOTUS Database
Satureja hortensis L.FooDB
Satureja montanaFooDB
Satureja subspicataKNApSAcK Database
Saussurea medusaKNApSAcK Database
Scapholeberis mucronataLOTUS Database
Schnabelia tetradontaKNApSAcK Database
Schoenia cassinianaLOTUS Database
Scolopia spinosaLOTUS Database
Scoparia dulcisLOTUS Database
Scorzonera divaricataKNApSAcK Database
Scorzonera hispanicaFooDB
Scorzonera laciniataLOTUS Database
Scutellaria albidaLOTUS Database
Scutellaria alpinaLOTUS Database
Scutellaria baicalensisLOTUS Database
Scutellaria barbataKNApSAcK Database
Scutellaria discolorLOTUS Database
Scutellaria galericulataLOTUS Database
Scutellaria immaculataLOTUS Database
Scutellaria indicaLOTUS Database
Scutellaria karjaginiKNApSAcK Database
Scutellaria orientalisKNApSAcK Database
Scutellaria ovataLOTUS Database
Scutellaria strigillosaKNApSAcK Database
Secale cerealeFooDB
Sechium eduleFooDB
Selaginella tamariscina-
Senna didymobotryaLOTUS Database
Senna italicaLOTUS Database
Serratula coronataLOTUS Database
Serratula tinctoriaLOTUS Database
Sesamum indicumFooDB
Sesbania bispinosaFooDB
Sida galheirensisPlant
Sideritis argosphacelus var. spicataKNApSAcK Database
Sideritis creticaLOTUS Database
Sideritis leucanthaLOTUS Database
Sideritis raeseriLOTUS Database
Sideritis tauricaLOTUS Database
Silene saxatilisLOTUS Database
Silybum marianumLOTUS Database
Sinapis albaFooDB
Sinningia cardinalisLOTUS Database
SisymbriumFooDB
Smilax perfoliataLOTUS Database
Solanum lycopersicumFooDB
Solanum lycopersicum var. cerasiformeFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum quitoenseFooDB
Solanum tuberosumFooDB
Sonchus arvensisKNApSAcK Database
Sonchus asperLOTUS Database
Sophora secundifloraLOTUS Database
Sorbus aucupariaFooDB
Sorghum bicolorFooDB
Sphagneticola trilobataLOTUS Database
Spinacia oleraceaFooDB
Spiraea hypericifoliaKNApSAcK Database
Stachys aegyptiacaLOTUS Database
Stachys ocymastrumLOTUS Database
Stellaria mediaPlant
Stevia rebaudianaPlant
Striga asiaticaLOTUS Database
Striga gesnerioidesLOTUS Database
Strobilanthes crispusPlant
Swertia tetrapetalaLOTUS Database
Symphyotrichum eatoniiLOTUS Database
Symphyotrichum subulatumLOTUS Database
Syzygium aromaticumFooDB
Syzygium cuminiFooDB
Syzygium jambosFooDB
Tamarindus indicaFooDB
Tamarix dioicaLOTUS Database
Tanacetum partheniumLOTUS Database
Tanacetum parthenium (L.) Schulz Bip.KNApSAcK Database
Tanacetum vulgareLOTUS Database
Tanacetum vulgare L.KNApSAcK Database
Taraxacum officinaleKNApSAcK Database
Taxodium distichumLOTUS Database
Taxus chinensisKNApSAcK Database
Taxus fuanaKNApSAcK Database
Taxus mediaLOTUS Database
Taxus wallichiana var. yunnanensisPlant
Taxus yunnanensisKNApSAcK Database
Tetragonia tetragonioidesFooDB
Teucrium chamaedrysLOTUS Database
Teucrium divaricatumLOTUS Database
Teucrium japonicumLOTUS Database
Teucrium poliumLOTUS Database
Thalassia testudinumKNApSAcK Database
ThelespermaFooDB
Theobroma cacaoPlant
Theobroma cacao L.KNApSAcK Database
Thymus capitatusPlant
Thymus comosusPlant
Thymus herba-baronaLOTUS Database
Thymus numidicusPlant
Thymus pulegioidesFooDB
Thymus serpyllumKNApSAcK Database
Thymus vulgarisFooDB
Tilia cordataFooDB
Tilia L.FooDB
Tilia tomentosaLOTUS Database
Tinospora crispaPlant
Trachelospermum jasminoidesLOTUS Database
Tragopogon porrifoliusFooDB
Tragopogon pratensisLOTUS Database
Trifolium pratensePlant
Trigonella foenum-graecumFooDB
TriticumFooDB
Triticum aestivumFooDB
Triticum durumFooDB
Triticum speltaFooDB
Triticum turanicumFooDB
Trypanosoma bruceiLOTUS Database
Turnera aphrodisiacaPlant
Turnera diffusaPlant
Turnera subulataPlant
Turnera ulmifoliaPlant
Typha angustifoliaFooDB
VacciniumFooDB
Vaccinium angustifoliumFooDB
Vaccinium angustifolium X Vaccinium corymbosumFooDB
Vaccinium arboreumFooDB
Vaccinium corymbosumFooDB
Vaccinium deliciosumFooDB
Vaccinium elliottiiFooDB
Vaccinium macrocarponFooDB
Vaccinium myrtilloidesFooDB
Vaccinium myrtillusFooDB
Vaccinium ovalifoliumFooDB
Vaccinium ovatumFooDB
Vaccinium oxycoccosFooDB
Vaccinium parvifoliumFooDB
Vaccinium reticulatumFooDB
Vaccinium stamineumFooDB
Vaccinium uliginosumFooDB
Vaccinium vitis-idaeaFooDB
Vachellia tortilisLOTUS Database
Valeriana amurensisLOTUS Database
Valerianella locustaFooDB
VanillaFooDB
Verbascum lychnitisKNApSAcK Database
Verbascum phlomoidesLOTUS Database
Verbascum songaricumLOTUS Database
Verbena hybridaPlant
Verbena officinalisPlant
Vernonanthura nudifloraLOTUS Database
Veronica chamaedrysPlant
Veronica officinalisPlant
Veronica orchideaPlant
Veronica spicataKNApSAcK Database
Veronica spuriaLOTUS Database
Veronica teucriumPlant
Viburnum coriaceumLOTUS Database
Viburnum cylindricumLOTUS Database
Viburnum eduleFooDB
Vicia fabaKNApSAcK Database
Vicia sativaLOTUS Database
Vicia subvillosaLOTUS Database
Vigna aconitifoliaFooDB
Vigna angularisFooDB
Vigna mungoFooDB
Vigna radiataFooDB
Vigna umbellataFooDB
Vigna unguiculataFooDB
Vigna unguiculata ssp. cylindricaFooDB
Vigna unguiculata ssp. unguiculataFooDB
Vigna unguiculata var. sesquipedalisFooDB
Viola arvensisLOTUS Database
Vitex agnus-castusLOTUS Database
VitisFooDB
Vitis aestivalisFooDB
Vitis cinereaLOTUS Database
Vitis labruscaFooDB
Vitis rotundifoliaFooDB
Vitis viniferaLOTUS Database
Vitis vinifera L.FooDB
Vittaria anguste-elongataKNApSAcK Database
Volkameria inermisLOTUS Database
Volutaria crupinoidesLOTUS Database
Wikstroemia canescensLOTUS Database
Xanthosoma sagittifoliumFooDB
Xiphidium caeruleumKNApSAcK Database
Zea maysKNApSAcK Database
Zea mays L.Plant
Zingiber officinaleFooDB
ZizaniaFooDB
Zizania aquaticaFooDB
Ziziphora clinopodioidesLOTUS Database
Ziziphora tenuiorLOTUS Database
Ziziphus zizyphusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavones
Alternative Parents
Substituents
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point303.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point555.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility182.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.020The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP3.07ALOGPS
logP2.71ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.57ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.91 m³·mol⁻¹ChemAxon
Polarizability26.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0002124
DrugBank IDDB07352
Phenol Explorer Compound ID228
FoodDB IDFDB002798
KNApSAcK IDC00003817
Chemspider ID4444100
KEGG Compound IDC01477
BioCyc IDCPD-431
BiGG IDNot Available
Wikipedia LinkApigenin
METLIN ID3397
PubChem Compound5280443
PDB IDNot Available
ChEBI ID18388
Good Scents IDrw1108801
References
General References
  1. Balasubramanian S, Zhu L, Eckert RL: Apigenin inhibition of involucrin gene expression is associated with a specific reduction in phosphorylation of protein kinase Cdelta Tyr311. J Biol Chem. 2006 Nov 24;281(47):36162-72. doi: 10.1074/jbc.M605368200. Epub 2006 Sep 18. [PubMed:16982614 ]
  2. Vargo MA, Voss OH, Poustka F, Cardounel AJ, Grotewold E, Doseff AI: Apigenin-induced-apoptosis is mediated by the activation of PKCdelta and caspases in leukemia cells. Biochem Pharmacol. 2006 Sep 14;72(6):681-92. doi: 10.1016/j.bcp.2006.06.010. Epub 2006 Jul 17. [PubMed:16844095 ]
  3. Horinaka M, Yoshida T, Shiraishi T, Nakata S, Wakada M, Sakai T: The dietary flavonoid apigenin sensitizes malignant tumor cells to tumor necrosis factor-related apoptosis-inducing ligand. Mol Cancer Ther. 2006 Apr;5(4):945-51. doi: 10.1158/1535-7163.MCT-05-0431. [PubMed:16648565 ]
  4. Man MQ, Hupe M, Sun R, Man G, Mauro TM, Elias PM: Topical apigenin alleviates cutaneous inflammation in murine models. Evid Based Complement Alternat Med. 2012;2012:912028. doi: 10.1155/2012/912028. Epub 2012 Nov 19. [PubMed:23304222 ]