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Quercetagetin

PubChem CID: 5281680

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Compound Synonyms Quercetagetin, 90-18-6, 6-Hydroxyquercetin, Quercetagenin, 3,3',4',5,6,7-Hexahydroxyflavone, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one, UNII-SV68G507VO, 3,5,6,7,3',4'-Hexahydroxyflavone, CHEBI:8695, SV68G507VO, EINECS 201-973-6, NSC 115916, NSC-115916, 2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-, Flavone, 3,3',4',5,6,7-hexahydroxy-, CHEMBL413552, DTXSID80237978, 2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-1-benzopyran-4-one, 2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4-benzopyrone, 3,5,6,7-Tetrahydroxy-2-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one, Quercetogetin, 3,5,6,7-Tetrahydroxy-2-(3,4-Dihydroxyphenyl)-4h-Chromen-4-One, MYU, MFCD00017428, 3v3v, Quercetagetin (Standard), QUERCETAGETIN [MI], SCHEMBL554527, BDBM23408, HY-N4149R, DTXCID30160469, 3,4',5,6,7-Hexahydroxyflavone, HMS3229L21, 3,3'4,5,6,7-hexOH-Flavone, HY-N4149, LMPK12112983, NSC115916, AKOS040759308, CCG-101296, Flavone,3',4',5,6,7-hexahydroxy-, FQ65384, AC-34306, MS-24691, 1ST170391, DB-057186, CS-0032238, NS00039353, G60890, Q5931085, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromen-4-one, 2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one #, 4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-, 201-973-6
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 148.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavonols
Deep Smiles Occcccc6O)))cocccO)ccc6c=O)c%10O))))O))O
Heavy Atom Count 23.0
Classyfire Class Flavonoids
Description 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4h-chromen-4-one, also known as 6-hydroxyquercetin or 3,3',4',5,6,7-hexahydroxyflavone, is a member of the class of compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4h-chromen-4-one is considered to be a flavonoid lipid molecule. 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4h-chromen-4-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4h-chromen-4-one can be synthesized from quercetin. 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4h-chromen-4-one is also a parent compound for other transformation products, including but not limited to, axillarin, eupatin, and patuletin. 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4h-chromen-4-one is a bitter tasting compound found in sweet orange, which makes 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4h-chromen-4-one a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass Flavones
Isotope Atom Count 0.0
Molecular Complexity 518.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q7ZJM1, P11309, P04745, P28907, Q86831, P17599, n.a., P09467
Iupac Name 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT1265, NPT870
Xlogp 1.2
Gsk 4 400 Rule True
Molecular Formula C15H10O8
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key ZVOLCUVKHLEPEV-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -3.536
Rotatable Bond Count 1.0
Logd 0.478
Synonyms 2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-1-benzopyran-4-one, 9CI, 3',4',5,6,7-Pentahydroxyflavonol, 6-Hydroxyquercetin, Quercetagetin, 3,3',4',5,6,7-hexahydroxy flavone (quercetagetin), quercetagenin, quercetagetin
Esol Class Soluble
Functional Groups c=O, cO, coc
Compound Name Quercetagetin
Prediction Hob Swissadme 0.0
Exact Mass 318.038
Formal Charge 0.0
Monoisotopic Mass 318.038
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 318.23
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.036752008695652
Inchi InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
Smiles C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

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  • 175. Outgoing r'ship FOUND_IN to/from Senecio Macrophyllus (Plant) Rel Props:Reference:
  • 176. Outgoing r'ship FOUND_IN to/from Senecio Madagascariensis (Plant) Rel Props:Reference:
  • 177. Outgoing r'ship FOUND_IN to/from Senecio Mexicanus (Plant) Rel Props:Reference:
  • 178. Outgoing r'ship FOUND_IN to/from Senecio Microglossus (Plant) Rel Props:Reference:
  • 179. Outgoing r'ship FOUND_IN to/from Senecio Miser (Plant) Rel Props:Reference:
  • 180. Outgoing r'ship FOUND_IN to/from Senecio Nemorensis (Plant) Rel Props:Reference:
  • 181. Outgoing r'ship FOUND_IN to/from Senecio Nudicaulis (Plant) Rel Props:Reference:
  • 182. Outgoing r'ship FOUND_IN to/from Senecio Oryzetorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 183. Outgoing r'ship FOUND_IN to/from Senecio Othonniformis (Plant) Rel Props:Reference:
  • 184. Outgoing r'ship FOUND_IN to/from Senecio Paludaffinis (Plant) Rel Props:Reference:
  • 185. Outgoing r'ship FOUND_IN to/from Senecio Paucicazyculatus (Plant) Rel Props:Reference:
  • 186. Outgoing r'ship FOUND_IN to/from Senecio Platyphylloides (Plant) Rel Props:Reference:
  • 187. Outgoing r'ship FOUND_IN to/from Senecio Platyphyllus (Plant) Rel Props:Reference:
  • 188. Outgoing r'ship FOUND_IN to/from Senecio Polyodon (Plant) Rel Props:Reference:
  • 189. Outgoing r'ship FOUND_IN to/from Senecio Praecox (Plant) Rel Props:Reference:
  • 190. Outgoing r'ship FOUND_IN to/from Senecio Pyramidatus (Plant) Rel Props:Reference:
  • 191. Outgoing r'ship FOUND_IN to/from Senecio Quinquelobus (Plant) Rel Props:Reference:
  • 192. Outgoing r'ship FOUND_IN to/from Senecio Renardii (Plant) Rel Props:Reference:
  • 193. Outgoing r'ship FOUND_IN to/from Senecio Retrorsus (Plant) Rel Props:Reference:
  • 194. Outgoing r'ship FOUND_IN to/from Senecio Rivularis (Plant) Rel Props:Reference:
  • 195. Outgoing r'ship FOUND_IN to/from Senecio Roseus (Plant) Rel Props:Reference:
  • 196. Outgoing r'ship FOUND_IN to/from Senecio Rosmarinifolius (Plant) Rel Props:Reference:
  • 197. Outgoing r'ship FOUND_IN to/from Senecio Rufinervis (Plant) Rel Props:Reference:
  • 198. Outgoing r'ship FOUND_IN to/from Senecio Rupestris (Plant) Rel Props:Reference:
  • 199. Outgoing r'ship FOUND_IN to/from Senecio Ruwenzoriensis (Plant) Rel Props:Reference:
  • 200. Outgoing r'ship FOUND_IN to/from Senecio Sandersonii (Plant) Rel Props:Reference:
  • 201. Outgoing r'ship FOUND_IN to/from Senecio Scandens (Plant) Rel Props:Reference:
  • 202. Outgoing r'ship FOUND_IN to/from Senecio Sinuatus (Plant) Rel Props:Reference:
  • 203. Outgoing r'ship FOUND_IN to/from Senecio Speciosus (Plant) Rel Props:Reference:
  • 204. Outgoing r'ship FOUND_IN to/from Senecio Squalidus (Plant) Rel Props:Reference:
  • 205. Outgoing r'ship FOUND_IN to/from Senecio Suaveolens (Plant) Rel Props:Reference:
  • 206. Outgoing r'ship FOUND_IN to/from Senecio Subdentatus (Plant) Rel Props:Reference:
  • 207. Outgoing r'ship FOUND_IN to/from Senecio Taiwanensis (Plant) Rel Props:Reference:
  • 208. Outgoing r'ship FOUND_IN to/from Senecio Tenuifolius (Plant) Rel Props:Reference:
  • 209. Outgoing r'ship FOUND_IN to/from Senecio Tibeticus (Plant) Rel Props:Reference:
  • 210. Outgoing r'ship FOUND_IN to/from Senecio Toluccanus (Plant) Rel Props:Reference:
  • 211. Outgoing r'ship FOUND_IN to/from Senecio Tricephalus (Plant) Rel Props:Reference:
  • 212. Outgoing r'ship FOUND_IN to/from Senecio Variabilis (Plant) Rel Props:Reference:
  • 213. Outgoing r'ship FOUND_IN to/from Senecio Vellereus (Plant) Rel Props:Reference:
  • 214. Outgoing r'ship FOUND_IN to/from Senecio Viscosus (Plant) Rel Props:Reference:
  • 215. Outgoing r'ship FOUND_IN to/from Senecio Vulgaris (Plant) Rel Props:Reference:
  • 216. Outgoing r'ship FOUND_IN to/from Senecio Zoellneri (Plant) Rel Props:Reference:
  • 217. Outgoing r'ship FOUND_IN to/from Senegalia Catechu (Plant) Rel Props:Reference:
  • 218. Outgoing r'ship FOUND_IN to/from Spiraea Formosana (Plant) Rel Props:Reference:
  • 219. Outgoing r'ship FOUND_IN to/from Steirodiscus Tagetes (Plant) Rel Props:Reference:
  • 220. Outgoing r'ship FOUND_IN to/from Syringa Pubescens (Plant) Rel Props:Reference:
  • 221. Outgoing r'ship FOUND_IN to/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 222. Outgoing r'ship FOUND_IN to/from Tagetes Filifolia (Plant) Rel Props:Reference:
  • 223. Outgoing r'ship FOUND_IN to/from Tagetes Lucida (Plant) Rel Props:Reference:
  • 224. Outgoing r'ship FOUND_IN to/from Tagetes Maxima (Plant) Rel Props:Reference:
  • 225. Outgoing r'ship FOUND_IN to/from Tagetes Minuta (Plant) Rel Props:Reference:
  • 226. Outgoing r'ship FOUND_IN to/from Tagetes Patula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 227. Outgoing r'ship FOUND_IN to/from Tagetes Tenuifolia (Plant) Rel Props:Reference:
  • 228. Outgoing r'ship FOUND_IN to/from Tagetes Terniflora (Plant) Rel Props:Reference:
  • 229. Outgoing r'ship FOUND_IN to/from Tylophora Tanakae (Plant) Rel Props:Reference:
  • 230. Outgoing r'ship FOUND_IN to/from Utricularia Reticulata (Plant) Rel Props:Reference:
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