NP-MRD: Showing NP-Card for Isorhamnetin 3-rutinoside (NP0045387)

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Record Information

Version

1.0

Created at

2022-03-17 19:19:05 UTC

Updated at

2022-03-17 19:19:05 UTC

NP-MRD ID

NP0045387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isorhamnetin 3-rutinoside

Description

Keioside, also known as i-rha-gal, belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Isorhamnetin 3-rutinoside is found in Acacia cyanophylla, Acacia farnesiana , Acacia horrida , Acacia longifolia, Acacia nilotica , Acacia polyacantha subsp.camphylacantha , Acacia raddiana, Acacia saligna, Acacia seyal , Acacia sieberiana , Acacia tortilis , Actinidia polygama , Aerva javanica , Alhagi maurorum, Alhagi sparsifolia, Ammi majus L. , Androsace umbellata, Aristolochia foveolata, Aristolochia heterophylla Hemsl , Aristolochia kaempferi, Artemisia capillaris, Artemisia sublessingiana, Aster koraiensis, Astragalus dasyanthus, Astragalus icmadophilus, Astragalus sevangensis, Barbarea vulgaris, Bellis perennis , Berchemia racemosa, Bupleurum rotundifolium, Calendula officinalis , Calotropis gigantea , Campanula glomerata, Caragana aurantiaca, Caragana pygmaea, Caragana spinosa, Cardiocrinum cordatum, Cassytha filiformis, Castanea sativa, Cereus grandiflorus , Chenopodium spp., Citrus reticulata, Citrus unshiu, Climacoptera lanata, Coleogyne ramosissima, Coleogyne ramosissima Torr., Commelina communis L , Convallaria keiskei , Conyza filaginoides, Crocus sativus , Cucurbita pepo , Daniellia oliveri, Dysphania procera, Fagonia spp., Glaucium corniculatum , Glycyrrhiza echinata, Glycyrrhiza uralensis , Goodyera schlechtendaliana, Halimodendron halodendron, Halostachys caspica, Haplophyllum spp., Hemiaria glabra , Hypericum ascyron, Kaempferia parviflora, Kandelia candel, Larix decidua , Leptarrhena pyrolifolia, Leptostigma arnothianum, Lilium auratum, Lilium spp., Limnanthes douglasii, Linanthus spp., Lysimachia davurica, Lysimachia patungensis, Lysimachia spp., Marrubium velutinum, Melicope micrococca, Melilotus sulcatus, Mercurialis annua, Morinda citrifolia , Narcissus tazetta , Nelumbo nucifera, Nitraria retusa, Onobrychis arenaria, Onobrychis viciifolia, Opunitia dillenii HAW., Opuntia ficus-indica, Orthosiphon stamineus , Papaver rhoeas , Patersonia spp., Peucedanum morisonii, Phoenix canariensis, Picea abies, Planchonella obovata, Podocarpus fasciculus, Posidonia oceanica , Potentilla erecta, Primula officinalis , Prunus cerasus, Prunus dulcis, Ruta graveolens, Salsola collina, Salsola kali L. , Salsola oppositifolia, Salvadora persica, Rosmarinus officinalis , Saussurea medusa, Scolymus hispanicus, Scorodocarpus borneensis, Acacia mellifera , Solanum glaucophyllum , Solidago canadensis, Sparganium stoloniferum, Stachys palustris L. , Strumpfia maritima, Styphnolobium japonicum, Syzygium cumini , Tagetes elliptica , Taxus chinensis, Tetraena coccinea, Tordylium apulum , Tribulus terrestris and Vachellia tortilis. Keioside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241214312D          

 44 48  0  0  0  0            999 V2000
    2.1437   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  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
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -2.5453   -3.3849    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -2.7584    1.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.4166    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466   -0.6570    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    0.6514    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    1.5834   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    2.7540   -0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    3.6426   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    4.8429   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    5.7857   -1.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551    6.9564   -1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762    5.5782   -3.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    4.3853   -3.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    4.2297   -4.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    3.4460   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499    2.2631   -2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.9685   -3.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    1.3209   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    0.1889   -1.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    0.1304   -1.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3775   -0.5567   -0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -0.9571   -0.3006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8782    0.2177   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -0.0846   -0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.8110    1.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2991    0.0026    1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -0.8411    3.1026 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7037   -0.0406    4.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -1.5584    2.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0991   -2.5622    3.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -2.0046    1.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3260   -3.2910    1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -2.0460    0.7571 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4862   -2.2028   -0.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -1.8008   -1.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6373   -3.1229   -1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -1.8413   -2.5303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7147   -2.4463   -3.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730   -0.4132   -2.7758 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8103    0.3512   -3.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.1938    2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    0.4462    3.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -0.8826    3.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.7064    4.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -3.0173    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -4.4790    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -3.1696    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -1.1220   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    4.9525    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186    7.7137   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    6.3268   -3.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    3.4992   -4.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    1.1748   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -1.5819    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    1.0040   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    0.8075    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -1.1178    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -1.5300    3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -0.4969    4.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.0273    4.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   -0.1327    4.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.7742    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8219   -3.1578    3.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -1.3704    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839   -3.6694    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -2.9810    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.6322   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.4142   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -3.7733   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -2.3726   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -3.4196   -3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.5098   -3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    0.2447   -4.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    2.2315    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    0.8690    4.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -2.6815    4.2860 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 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
  5  6  1  0
  6 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 18 16  1  0
 16 17  2  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 43  3  1  0
  7  6  1  0
 39 20  1  0
  8 15  1  0
 33 25  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
 20 53  1  1
 22 54  1  1
 23 55  1  0
 23 56  1  0
 25 57  1  1
 27 58  1  1
 28 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  6
 30 63  1  0
 31 64  1  6
 32 65  1  0
 33 66  1  1
 34 67  1  0
 35 68  1  6
 36 69  1  0
 37 70  1  1
 38 71  1  0
 39 72  1  6
 40 73  1  0
 14 52  1  0
 12 51  1  0
 11 50  1  0
  9 49  1  0
M  END


  Mrv0541 02241214312D          

 44 48  0  0  0  0            999 V2000
    2.1437   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  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
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3

> <INCHI_KEY>
UIDGLYUNOUKLBM-UHFFFAOYSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
59.64920158562621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.7228669189999998

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.762786468499419

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4361321933509235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043788379

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
144.6274

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.002  -7.315   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -8.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.332  -7.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.332  -5.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -5.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.002  -5.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -5.005   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.335  -5.775   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -5.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.335  -2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.336  -5.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.336  -3.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -2.695   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.334  -5.005   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.334  -8.085   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -5.775   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.332  -2.695   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668  -5.775   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.335  -1.155   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001  -1.155   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.332  -1.155   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000  -0.385   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.000   1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.332   1.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -0.385   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.335   1.925   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.335   3.465   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.002  -1.155   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.002   1.925   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.332   3.465   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.667   4.235   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001   3.465   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.336   4.235   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.336   5.775   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   6.545   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667   5.775   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.668   3.465   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.335   6.545   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.001   8.085   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.668   6.545   0.000  0.00  0.00           O+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5   17                                                  
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   22                                                  
CONECT   12    7   11   20                                                  
CONECT   13    9   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   10   15   23                                                  
CONECT   17    6   19                                                       
CONECT   18    1                                                            
CONECT   19   17                                                            
CONECT   20   12   24                                                       
CONECT   21   14                                                            
CONECT   22   11                                                            
CONECT   23   16                                                            
CONECT   24   20   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   24   28   32                                                  
CONECT   30   26   31                                                       
CONECT   31   30   35                                                       
CONECT   32   29                                                            
CONECT   33   28                                                            
CONECT   34   27                                                            
CONECT   35   31   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   35   39   42                                                  
CONECT   41   37                                                            
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
I-rha-gal	HMDB
Isorhamnetin 3-robinobioside	HMDB
Narcissin flavonol	MeSH
Narcissin	MeSH

Chemical Formula

C₂₈H₃₂O₁₆

Average Mass

624.5441 Da

Monoisotopic Mass

624.16903 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

604-80-8

SMILES

COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3

InChI Key

UIDGLYUNOUKLBM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Acacia cyanophylla	Plant	KNApSAcK
Acacia farnesiana	Plant	KNApSAcK
Acacia horrida	Plant	KNApSAcK
Acacia longifolia	Plant	KNApSAcK
Acacia nilotica	Plant	KNApSAcK
Acacia polyacantha subsp.camphylacantha	Plant	KNApSAcK
Acacia raddiana	Plant	KNApSAcK
Acacia saligna	Plant	KNApSAcK
Acacia seyal	Plant	KNApSAcK
Acacia sieberiana	Plant	KNApSAcK
Acacia tortilis	Plant	KNApSAcK
Actinidia polygama	Plant	KNApSAcK
Aerva javanica	Plant	KNApSAcK
Alhagi maurorum	LOTUS Database	35616633
Alhagi sparsifolia	LOTUS Database	35616633
Ammi majus L.	Plant	KNApSAcK
Androsace umbellata	LOTUS Database	35616633
Aristolochia foveolata	Plant	KNApSAcK
Aristolochia heterophylla Hemsl	Plant	KNApSAcK
Aristolochia kaempferi	LOTUS Database	35616633
Artemisia capillaris	LOTUS Database	35616633
Artemisia sublessingiana	LOTUS Database	35616633
Aster koraiensis	LOTUS Database	35616633
Astragalus dasyanthus	LOTUS Database	35616633
Astragalus icmadophilus	LOTUS Database	35616633
Astragalus sevangensis	LOTUS Database	35616633
Barbarea vulgaris	LOTUS Database	35616633
Bellis perennis	Plant	KNApSAcK
Berchemia racemosa	LOTUS Database	35616633
Brassica napus	FooDB	KNAPSACK
Bupleurum rotundifolium	LOTUS Database	35616633
Calendula officinalis	Plant	KNApSAcK
Calotropis gigantea	Plant	KNApSAcK
Campanula glomerata	Plant	KNApSAcK
Caragana aurantiaca	LOTUS Database	35616633
Caragana pygmaea	LOTUS Database	35616633
Caragana spinosa	LOTUS Database	35616633
Cardiocrinum cordatum	LOTUS Database	35616633
Cassytha filiformis	LOTUS Database	35616633
Castanea sativa	LOTUS Database	35616633
Cereus grandiflorus	-	KNApSAcK
Chenopodium spp.	Plant	KNApSAcK
Citrus reticulata	LOTUS Database	35616633
Citrus unshiu	LOTUS Database	35616633
Climacoptera lanata	LOTUS Database	35616633
Coleogyne ramosissima	LOTUS Database	35616633
Coleogyne ramosissima Torr.	Plant	KNApSAcK
Commelina communis L	Plant	KNApSAcK
Convallaria keiskei	Plant	KNApSAcK
Conyza filaginoides	Plant	KNApSAcK
Crocus sativus	Plant	KNApSAcK
Cucurbita pepo	Plant	KNApSAcK
Daniellia oliveri	LOTUS Database	35616633
Dysphania procera	LOTUS Database	35616633
Fagonia spp.	Plant	KNApSAcK
Ginkgo biloba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Glaucium corniculatum	Plant	KNApSAcK
Glycyrrhiza echinata	LOTUS Database	35616633
Glycyrrhiza uralensis	Plant	KNApSAcK
Goodyera schlechtendaliana	LOTUS Database	35616633
Halimodendron halodendron	LOTUS Database	35616633
Halostachys caspica	LOTUS Database	35616633
Haplophyllum spp.	Plant	KNApSAcK
Hemiaria glabra	-	KNApSAcK
Hippophae rhamnoides	FooDB	KNAPSACK
Hypericum ascyron	LOTUS Database	35616633
Kaempferia parviflora	LOTUS Database	35616633
Kandelia candel	LOTUS Database	35616633
Larix decidua	Plant	KNApSAcK
Leptarrhena pyrolifolia	Plant	KNApSAcK
Leptostigma arnothianum	-	KNApSAcK
Lilium auratum	LOTUS Database	35616633
Lilium spp.	Plant	KNApSAcK
Limnanthes douglasii	Plant	KNApSAcK
Linanthus spp.	Plant	KNApSAcK
Lysimachia davurica	LOTUS Database	35616633
Lysimachia patungensis	LOTUS Database	35616633
Lysimachia spp.	Plant	KNApSAcK
Marrubium velutinum	LOTUS Database	35616633
Melicope micrococca	Plant	KNApSAcK
Melilotus sulcatus	LOTUS Database	35616633
Mercurialis annua	LOTUS Database	35616633
Morinda citrifolia	Plant	KNApSAcK
Narcissus tazetta	Plant	KNApSAcK
Nelumbo nucifera	LOTUS Database	35616633
Nitraria retusa	Plant	KNApSAcK
Onobrychis arenaria	LOTUS Database	35616633
Onobrychis viciifolia	LOTUS Database	35616633
Opunitia dillenii HAW.	-	KNApSAcK
Opuntia ficus-indica	LOTUS Database	35616633
Orthosiphon stamineus	Plant	KNApSAcK
Papaver rhoeas	Plant	KNApSAcK
Patersonia spp.	Plant	KNApSAcK
Peucedanum morisonii	LOTUS Database	35616633
Phaseolus vulgaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phoenix canariensis	LOTUS Database	35616633
Picea abies	LOTUS Database	35616633
Planchonella obovata	LOTUS Database	35616633
Podocarpus fasciculus	LOTUS Database	35616633
Posidonia oceanica	Plant	KNApSAcK
Potentilla erecta	LOTUS Database	35616633
Primula veris	Plant	KNApSAcK
Prunus cerasus	LOTUS Database	35616633
Prunus dulcis	LOTUS Database	35616633
Pyrus communis	FooDB	18778075
Pyrus pyrifolia	FooDB	18778075
Ruta graveolens	LOTUS Database	35616633
Salsola collina	LOTUS Database	35616633
Salsola kali L.	Plant	KNApSAcK
Salsola oppositifolia	LOTUS Database	35616633
Salvadora persica	LOTUS Database	35616633
Salvia rosmarinus	Plant	KNApSAcK
Saussurea medusa	Plant	KNApSAcK
Scolymus hispanicus	LOTUS Database	35616633
Scorodocarpus borneensis	Plant	KNApSAcK
Senegalia mellifera	Plant	KNApSAcK
Solanum glaucophyllum	Plant	KNApSAcK
Solidago canadensis	LOTUS Database	35616633
Sparganium stoloniferum	LOTUS Database	35616633
Stachys palustris L.	Plant	KNApSAcK
Strumpfia maritima	LOTUS Database	35616633
Styphnolobium japonicum	LOTUS Database	35616633
Syzygium cumini	Plant	KNApSAcK
Tagetes elliptica	Plant	KNApSAcK
Taxus chinensis	Plant	KNApSAcK
Tetraena coccinea	LOTUS Database	35616633
Tordylium apulum	Plant	KNApSAcK
Tribulus terrestris	Plant	KNApSAcK
Vachellia tortilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.16	ALOGPS
logP	-0.72	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.63 m³·mol⁻¹	ChemAxon
Polarizability	59.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0037746

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000609

KNApSAcK ID

C00005538

Chemspider ID

4851695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6223069

PDB ID

Not Available

ChEBI ID

139417

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isorhamnetin 3-rutinoside (NP0045387)

MOL for NP0045387 (Isorhamnetin 3-rutinoside)

3D MOL for NP0045387 (Isorhamnetin 3-rutinoside)

3D SDF for NP0045387 (Isorhamnetin 3-rutinoside)

3D-SDF for NP0045387 (Isorhamnetin 3-rutinoside)

PDB for NP0045387 (Isorhamnetin 3-rutinoside)

3D PDB for NP0045387 (Isorhamnetin 3-rutinoside)

SMILES for NP0045387 (Isorhamnetin 3-rutinoside)

INCHI for NP0045387 (Isorhamnetin 3-rutinoside)

Structure for NP0045387 (Isorhamnetin 3-rutinoside)

3D Structure for NP0045387 (Isorhamnetin 3-rutinoside)