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3',4',7-Trihydroxyisoflavone

PubChem CID: 5284648

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Compound Synonyms 3',4',7-Trihydroxyisoflavone, 485-63-2, 3'-Hydroxydaidzein, 3-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one, 7,3',4'-Trihydroxyisoflavone, 3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one, Orita-13, MFCD00143002, CHEMBL13486, 3',4',7-trihydroxy isoflavone, 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-7-hydroxy-, CHEBI:50399, T08Y239E7Y, UNII-T08Y239E7Y, 3'',4'',7-trihydroxyisoflavone, 47X, 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 3l5r, 7,3,4-Trihydroxyisoflavone, SCHEMBL73012, BIDD:ER0118, GTPL9985, DTXSID3022451, HMS3741M21, BDBM50095997, LMPK12050055, AKOS024287223, FT28499, compound 13 [PMID: 11170644], J91.438J, MS-23816, SY326492, DB-051562, HY-124953, ISOFLAVONE, 3',4',7-TRIHYDROXY-, CS-0089718, NS00120948, G77976, 7,3',4'-Trihydroxyisoflavone (7,3',4'-THIF), 3-(3,4-DIHYDROXYPHENYL)-7-HYDROXYCHROMONE, 7-Hydroxy-3-(3,4-dihydroxyphenyl)-4H-chromen-4-one, Q27104765, 3-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one #, 3-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 3'-Hydroxydaidzein
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CCC1C1CCCCC1
Np Classifier Class Isoflavones
Deep Smiles Occcccc6)occc6=O))cccccc6)O))O
Heavy Atom Count 20.0
Classyfire Class Isoflavonoids
Description A polyphenol metabolite detected in biological fluids [PhenolExplorer]
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CCCCC21
Classyfire Subclass Isoflav-2-enes
Isotope Atom Count 0.0
Molecular Complexity 418.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P14174, P47989, P37231, P11344, n.a., P53355, P18031, P0DTD1
Iupac Name 3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
Prediction Hob 1.0
Class Isoflavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT1250, NPT967, NPT1721
Xlogp 2.1
Superclass Phenylpropanoids and polyketides
Subclass Isoflav-2-enes
Gsk 4 400 Rule True
Molecular Formula C15H10O5
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2ccccc12
Prediction Swissadme 0.0
Inchi Key DDKGKOOLFLYZDL-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0
Logs -3.541
Rotatable Bond Count 1.0
Logd 2.47
Synonyms 3-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 3',4',7-Trihydroxyisoflavone, 7,3',4'-Trihydroxyisoflavone, 3'-hydroxydaidzein
Substituent Name Hydroxyisoflavonoid, Isoflavone, Chromone, 1-benzopyran, Benzopyran, 1,2-diphenol, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups c=O, cO, coc
Compound Name 3',4',7-Trihydroxyisoflavone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 270.053
Formal Charge 0.0
Monoisotopic Mass 270.053
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 270.24
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 -2.879388
Inchi InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
Smiles C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Isoflavones
Np Classifier Superclass Isoflavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Abelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Asimina Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Atraphaxis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Baccharis Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Maculosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Chondrodendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cordia Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Cordyceps Sinensis (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Diospyros Assimilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Embelia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Embelia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Epilobium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Eria Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Erysimum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Erythrina Melanacantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Esenbeckia Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Euphorbia Nematocypha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Faramea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Gymnocalycium Schickendantzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Haplophyllum Obtusifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Helichrysum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Hibiscus Syriacus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 27. Outgoing r'ship FOUND_IN to/from Hypericum Styphelioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Lemaireocereus Longispinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Monsonia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Myroxylon Peruiferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Onopordum Acanthium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Pancratium Sickenbergeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Piper Regnellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Plathymenia Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Pteridium Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Simarouba Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Syzygium Polycephaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Vellozia Nanuzae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Vernonia Fagifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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