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Medicagol

PubChem CID: 5319322

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Compound Synonyms Medicagol, 1983-72-8, UNII-5OBT39CCC9, 5OBT39CCC9, 3-Hydroxy-8,9-methylenedioxycoumestan, 16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one, 7-Hydroxy-11,12-methylenedioxycoumestan, 7-hydroxy-11,12-(methylenedioxy)coumestan, DTXSID10173557, 7-HYDROXY-5',6'-METHYLENEDIOXYBENZOFURANO(3',2':3,4)COUMARIN, 6H-(1,3)Dioxolo(5,6)benzofuro(3.2-c)(1)benzopyran-6-one, 3-hydroxy-, 7-Hydroxy-5',6'-methylenedioxybenzofurano[3',2':3,4]coumarin, MEDICAGOL [MI], SCHEMBL74591, CHEMBL99941, DTXCID7096048, CHEBI:166608, HY-N2467, LMPK12090025, AKOS032946033, AC-34504, DA-55315, FM157204, CS-0022737, Q15726060, 3-Hydroxy-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-6-one, 3-HYDROXY-6H-(1,3)DIOXOLO(4',5':5,6)BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE, 3-Hydroxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]-benzopyran-6-one, 9CI
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 78.1
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCCC2C2CC3CC4CCCC4CC3C12
Np Classifier Class Coumestan
Deep Smiles Occcccc6)oc=O)cc6occ5cccc6)OCO5
Heavy Atom Count 22.0
Classyfire Class Isoflavonoids
Description Found in alfalfa (Medicago sativa) having viral leaf spot infectionsand is also from Cicer arietinum (chick pea) and Trifolium pratense (red clover).
Scaffold Graph Node Level OC1OC2CCCCC2C2OC3CC4OCOC4CC3C12
Classyfire Subclass Coumestans
Isotope Atom Count 0.0
Molecular Complexity 481.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P06732
Iupac Name 16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one
Prediction Hob 1.0
Class Isoflavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.9
Superclass Phenylpropanoids and polyketides
Subclass Coumestans
Gsk 4 400 Rule True
Molecular Formula C16H8O6
Scaffold Graph Node Bond Level O=c1oc2ccccc2c2oc3cc4c(cc3c12)OCO4
Prediction Swissadme 0.0
Inchi Key URMVEUAWRUQHON-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0625
Rotatable Bond Count 0.0
State Solid
Synonyms 3-Hydroxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]-benzopyran-6-one, 9CI, 3-Hydroxy-8,9-methylenedioxycoumestan, 7-Hydroxy-11,12-methylenedioxycoumestan, 7-Hydroxy-5',6'-methylenedioxybenzofurano[3',2':3,4]coumarin, 3-Hydroxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]-benzopyran-6-one, 9ci, medicagol
Esol Class Moderately soluble
Functional Groups c1cOCO1, c=O, cO, coc
Compound Name Medicagol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 296.032
Formal Charge 0.0
Monoisotopic Mass 296.032
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 296.23
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 -4.390468981818183
Inchi InChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2
Smiles C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=O
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Coumestans
Np Classifier Superclass Isoflavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Cordata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aleurites Fordii (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Aleurites Moluccana (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Aleurites Moluccanus (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Alnus Cordata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Aralia Cordata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Astragalus Cicer (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Cannabis Sativa (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Carpinus Cordata (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Castanea Sativa (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Cicer Arietinum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Cicer Cuneatum (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Cicer Microphyllum (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Circaea Cordata (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Dioscorea Sativa (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Drymaria Cordata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Endostemon Viscosus (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Eruca Sativa (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Eucalyptus Cordata (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Ficus Cordata (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Lactuca Sativa (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Macleaya Cordata (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Medicago Falcata (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Medicago Hispida (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Medicago Lupulina (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Medicago Monantha (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Medicago Orthoceras (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Medicago Polymorpha (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Mikania Cordata (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Orymaria Cordata (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Pastinaca Sativa (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Salacia Cordata (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Senecio Viscosus (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Sida Cordata (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Sophora Moorcroftiana (Plant) Rel Props:Reference:ISBN:9788185042138
  • 45. Outgoing r'ship FOUND_IN to/from Sophora Tomentosa (Plant) Rel Props:Reference:ISBN:9788185042084
  • 46. Outgoing r'ship FOUND_IN to/from Spatholobus Parviflorus (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Swertia Cordata (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Telosma Cordata (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Trichosanthes Cordata (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Trifolium Pratense (Plant) Rel Props:Reference:ISBN:9780387706375
  • 53. Outgoing r'ship FOUND_IN to/from Uncaria Cordata (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Ziziphus Sativa (Plant) Rel Props:Reference:
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