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8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

PubChem CID: 44420106

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Compound Synonyms CHEMBL220741, BDBM50323210, AKOS040762693
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 174.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles Occcccc6))ccc=O)cco6)cccc6O)))O))cccccc6O))))[C@@H]CC=O)ccO6)cccc6O)))O
Heavy Atom Count 40.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12
Classyfire Subclass Biflavonoids and polyflavonoids
Isotope Atom Count 0.0
Molecular Complexity 991.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P43235, P56817
Iupac Name 8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT740
Xlogp 4.8
Gsk 4 400 Rule False
Molecular Formula C30H20O10
Scaffold Graph Node Bond Level O=C1CC(c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)Oc2ccccc21
Prediction Swissadme 0.0
Inchi Key JVBCTBWKMWXQQO-VWLOTQADSA-N
Silicos It Class Poorly soluble
Fcsp3 0.0666666666666666
Logs -5.81
Rotatable Bond Count 3.0
Logd 2.888
Synonyms 2,3-dihydroamentoflavone
Esol Class Poorly soluble
Functional Groups c=O, cC(C)=O, cO, cOC, coc
Compound Name 8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 540.106
Formal Charge 0.0
Monoisotopic Mass 540.106
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 540.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -6.012076000000001
Inchi InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,12,25,31-36H,11H2/t25-/m0/s1
Smiles C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
Nring 6.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Breonia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Campylotropis Hirtella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Ceropegia Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Crinum Moorei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Crotalaria Candicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:ISBN:9788185042114
  • 7. Outgoing r'ship FOUND_IN to/from Cycas Beddomei (Plant) Rel Props:Reference:ISBN:9770972795006
  • 8. Outgoing r'ship FOUND_IN to/from Cycas Circinalis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114
  • 9. Outgoing r'ship FOUND_IN to/from Cycas Revoluta (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114
  • 10. Outgoing r'ship FOUND_IN to/from Cycas Rumphii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114
  • 11. Outgoing r'ship FOUND_IN to/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Distephanus Angulifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Eria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Apodophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Glycosmis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Gypsophila Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Hypericum Polyanthemum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Juniperus Drupacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Mentha Cardiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Ononis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Pentaclethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Plectranthus Myrianthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Pterocaulon Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Rhodiola Semenovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Salvia Sessei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Schinus Terebinthifolia (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138
  • 29. Outgoing r'ship FOUND_IN to/from Sonneratia Caseolaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Stephania Zippeliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Tristania Conferta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Vernonia Cistifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Veronica Polita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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