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Robinetin

PubChem CID: 5281692

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Compound Synonyms Robinetin, 490-31-3, Norkanugin, 3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one, 5-Hydroxyfisetin, 5-Deoxymyricetin, 3,3',4',5',7-Pentahydroxyflavone, 4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one, 3,7,3',4',5'-pentahydroxyflavone, CCRIS 7520, NSC 407331, NSC 656274, NSC-407331, UNII-KJ6DBC4U7E, KJ6DBC4U7E, EINECS 207-709-6, BRN 0308905, CHEBI:8876, FLAVONE, 3,3',4',5',7-PENTAHYDROXY-, 3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-benzopyrone, 3,7,3',4',5'-Pentahydroxuflavone, NSC-656274, 4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl), CHEMBL170405, DTXSID30197654, 5-18-05-00562 (Beilstein Handbook Reference), NSC656274, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-1-one, 3,3',4',5',7-Pentahydroxyflavone, Norkanugin, MFCD00016783, Robinetin (Standard), SCHEMBL217743, HY-N1347R, 3,7-Dihydroxy-2-(3,4,5-trihydroxy-phenyl)-chromen-4-one, DTXCID90120145, HY-N1347, BDBM50033767, LMPK12111577, NSC407331, AKOS016009494, Flavone,3',4',5',7-pentahydroxy-, CCG-208323, FR36383, NCGC00163615-01, AS-81054, DA-70217, 3,7,3'',4'',5''-Pentahydroxyflavone, 3,3'',4'',5'',7-pentahydroxy flavone, CS-0016755, NS00015845, E87017, WLN: T66 BO EVJ CR CQ DQ EQ& DQ IQ, SR-05000002311, SR-05000002311-2, Q27108166, 4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-(9CI)
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 127.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavonols
Deep Smiles Occcccc6)occc6=O))O))cccO)ccc6)O))O
Heavy Atom Count 22.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass Flavones
Isotope Atom Count 0.0
Molecular Complexity 476.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q7ZJM1, P80457, P33527, n.a., Q03164, P46063, Q9NUW8, Q9F4F7, P02791, O97447, Q92830, P28907, P11473, Q9UBT6, O42275, P81908, Q86831, P27695, P00374
Iupac Name 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT1594, NPT47, NPT50, NPT870
Xlogp 1.6
Gsk 4 400 Rule True
Molecular Formula C15H10O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key SOEDEYVDCDYMMH-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -3.713
Rotatable Bond Count 1.0
Logd 1.253
Synonyms robinetin
Esol Class Soluble
Functional Groups c=O, cO, coc
Compound Name Robinetin
Prediction Hob Swissadme 0.0
Exact Mass 302.043
Formal Charge 0.0
Monoisotopic Mass 302.043
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 302.23
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 -2.8349574181818182
Inchi InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
Smiles C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)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 Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Adenanthera Pavonina (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084
  • 3. Outgoing r'ship FOUND_IN to/from Aesculus Turbinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Alcea Rosea (Plant) Rel Props:Reference:ISBN:9788185042145
  • 5. Outgoing r'ship FOUND_IN to/from Alnus Alnobetula (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Argyreia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Artocarpus Styracifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Cyperus Papyrus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Dimorphotheca Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Dorstenia Mannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Fagus Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Forsythia Giraldiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Gleditsia Monosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Gliricidia Sepium (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084
  • 18. Outgoing r'ship FOUND_IN to/from Ichthyothere Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Krameria Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Lachnophyllum Gossypinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Millettia Stuhlmannii (Plant) Rel Props:Source_db:npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Mitragyna Inermis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Neorautanenia Ficifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Othonna Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Pseudofumaria Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Sabal Blackburniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Scrophularia Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Senecio Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Solanum Sublobatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Strychnos Erichsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Vernonia Profuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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