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Ombuin

PubChem CID: 5320287

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Compound Synonyms Ombuin, 529-40-8, 4',7-Dimethoxy-3,3',5-trihydroxyflavone, 4',7-Dimethylquercetin, 7,4'-Di-O-methylquercetin, OMBUINE, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one, Z3K3F0YR3W, CHEMBL75589, quercetin 7,4'-dimethyl ether, Quercetin 4',7-dimethyl ether, CHEBI:67493, 4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-, FLAVONE, 4',7-DIMETHOXY-3,3',5-TRIHYDROXY-, NSC-675952, 3,5,3'-Trihydroxy-7,4'-dimethoxyflavone, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one, 3,5-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-chromen-4-one, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, Quercetin-7,4'-Dimethyl Ether, BRN 0338215, 7,4'-dimethylquercetin, 4'',7-dimethylquercetin, UNII-Z3K3F0YR3W, kaempferol-7,4'-dimethylether, SCHEMBL1252211, quercetin-7,4''-dimethyl ether, DTXSID00200942, HY-N3139, BDBM50240614, LMPK12112652, NSC675952, AKOS037515405, DI-O-METHYLQUERCETIN, 7,4'-, FO65315, NSC 675952, AC-34793, DA-76419, MS-24952, CS-0023345, E80729, 5-18-05-00498 (Beilstein Handbook Reference), AN-706/21186094, Q7089950, 4',7-Dimethoxy-3,3',5-trihydroxyflavone, Quercetin-7,4'-dimethylether
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 105.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavonols
Deep Smiles COcccO)ccc6)occc6=O))O))cccccc6)O))OC
Heavy Atom Count 24.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass Flavones
Isotope Atom Count 0.0
Molecular Complexity 517.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P47989, n.a., Q28731, Q86831, P27487
Iupac Name 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT967, NPT1592
Xlogp 2.2
Gsk 4 400 Rule True
Molecular Formula C17H14O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key BWORNNDZQGOKBY-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1176470588235294
Logs -3.78
Rotatable Bond Count 3.0
Logd 2.582
Synonyms ombuin
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Ombuin
Prediction Hob Swissadme 0.0
Exact Mass 330.074
Formal Charge 0.0
Monoisotopic Mass 330.074
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 330.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.594343733333334
Inchi InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3
Smiles COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Acalypha Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Amomum Longiligulare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Amomum Villosum (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Amomum Xanthioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Andromeda Polifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Argyrochosma Pilifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Bauhinia Variegata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18384188
  • 8. Outgoing r'ship FOUND_IN to/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Caesalpinia Sappan (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Genista Lydia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Gymnopetalum Integrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9788185042145
  • 17. Outgoing r'ship FOUND_IN to/from Morinda Morindoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Peganum Harmala (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22673832
  • 19. Outgoing r'ship FOUND_IN to/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Prosopis Chilensis (Plant) Rel Props:Reference:ISBN:9788185042114
  • 22. Outgoing r'ship FOUND_IN to/from Pteris Bella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Scapania Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Senna Floribunda (Plant) Rel Props:Reference:ISBN:9788185042114
  • 25. Outgoing r'ship FOUND_IN to/from Senna Hirsuta (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145
  • 26. Outgoing r'ship FOUND_IN to/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Trichilia Heudelotii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Vincetoxicum Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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