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5,7-Dihydroxy-3',4',5'-trimethoxyflavone

PubChem CID: 5379265

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Compound Synonyms 5,7-Dihydroxy-3',4',5'-trimethoxyflavone, 18103-42-9, tricetin 3',4',5'-trimethyl ether, Tricin 4'-Methyl Ether, 5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one, 3',4',5'-O-trimethyltricetin, 5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4-benzopyrone, Flavone, 5,7-dihydroxy-3',4',5'-trimethoxy-, NSC-123410, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-, MLS002707300, 2J9JJ5N2H7, 5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one, CHEBI:543745, NSC123410, 5, 7-Dihydroxy-3',4',5'-trimethoxyflavone, 5,7-Dihydroxy-3',4',5'-trimethoxy flavone, 5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one, 5-7-dihydroxy-3-4-5-trimethoxyflavone, EINECS 242-001-0, MFCD00016924, NSC 123410, 5,7-Dihydroxy-3',4',5'-trimethoxyflavon, UNII-2J9JJ5N2H7, 5,4',5'-trimethoxyflavone, 5,4',5'-trimethoxy flavone, CHEMBL486590, SCHEMBL4918477, DTXSID70171059, HY-N7150, LMPK12110880, AKOS025287600, FS-8799, FT65911, SMR001574694, 3',4',5'-TRI-O-METHYL-TRICETIN, CS-0103228, Flavone,7-dihydroxy-3',4',5'-trimethoxy-, NS00025961, 5,7-Dihydroxy-3',4',5'-trimethoxy-Flavone, 5,7-DIHYDROXY-3,4,5-TRIMETHOXYFLAVONE, C19807, Q27105170, Flavone, 5,7-dihydroxy-3',4',5'-trimethoxy- (8CI), 4H-1-Benzopyran-4-one,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-, 5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one #
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 94.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles COccOC))cccc6OC))))ccc=O)cco6)cccc6O)))O
Heavy Atom Count 25.0
Classyfire Class Flavonoids
Description Isolated from leaves of barley (Hordeum vulgare). 3',4',5'-Trimethoxytricetin is found in barley and cereals and cereal products.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 506.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q15118
Iupac Name 5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.0
Superclass Phenylpropanoids and polyketides
Subclass O-methylated flavonoids
Gsk 4 400 Rule True
Molecular Formula C18H16O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key CPCPHNWWTJLXKQ-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1666666666666666
Logs -3.602
Rotatable Bond Count 4.0
State Solid
Logd 2.736
Synonyms 3',4',5'-Trimethoxytricetin, 5, 7-Dihydroxy-3',4',5'-trimethoxyflavone, 5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4-benzopyrone, 5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one, 5,7-Dihydroxy-3',4',5'-trimethoxy flavone, 5,7-Dihydroxy-3',4',5'-trimethoxy-flavone, 5,7-Dihydroxy-3',4',5'-trimethoxyflavon, 5,7-Dihydroxy-3',4',5'-trimethoxyflavone, Dimethyl benzoylonate, Flavone, 5,7-dihydroxy-3',4',5'-trimethoxy- (8ci), Tricetin 3',4',5'-trimethyl ether, Dimethyl benzoylphosphonate, 3,4,5-tri-me ether-3,4,5,5,7-pentahydroxyflavone, 5,7-dihydroxy-3',4',5'-trimethoxy-flavone
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name 5,7-Dihydroxy-3',4',5'-trimethoxyflavone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 344.09
Formal Charge 0.0
Monoisotopic Mass 344.09
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 344.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.5388778000000007
Inchi InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3
Smiles COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 4'-O-methylated flavonoids
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Adenia Globosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Anaphalis Araneosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Kurramensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bhesa Nitidissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Calycanthus Floridus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Catunaregam Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Chrysanthemum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Episcia Cupreata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Hordeum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 11. Outgoing r'ship FOUND_IN to/from Impatiens Edgeworthii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Jasonia Candicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Othonna Sedifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Pterocarpus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Ranzania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Rothmannia Wittii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Tetrapanax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Vernonia Lanuginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Zanthoxylum Myriacanthum (Plant) Rel Props:Source_db:npass_chem_all
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