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Glycyrin

PubChem CID: 480787

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Compound Synonyms Glycyrin, 66056-18-6, Glucyrin, UNII-994BQ9M3AV, 3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-prenylcoumarin, 3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one, 994BQ9M3AV, CHEBI:69086, 3-(2,4-Dihydroxy-phenyl)-5,7-dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2h-chromen-2-one, 3-(2',4'-dihydroxyphenyl)-5,7-dimethoxy-2-isopentenylcoumarin, 3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one, 2H-1-BENZOPYRAN-2-ONE, 3-(2,4-DIHYDROXYPHENYL)-5,7-DIMETHOXY-6-(3-METHYL-2-BUTEN-1-YL)-, CHEMBL132535, SCHEMBL5327472, DTXSID50216255, HY-N3960, RCA05618, LMPK12160017, AKOS032949083, FS-6891, DA-63828, CS-0024523, Q27137426, 3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCCC2CC1C1CCCCC1
Np Classifier Class Simple coumarins
Deep Smiles COccCC=CC)C))))cOC))ccc6ccc=O)o6))cccccc6O)))O
Heavy Atom Count 28.0
Classyfire Class Isoflavonoids
Description Isolated from roots of Glycyrrhiza species (licorice). Glycyrin is found in root vegetables.
Scaffold Graph Node Level OC1OC2CCCCC2CC1C1CCCCC1
Classyfire Subclass Hydroxyisoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 623.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., Q16236
Iupac Name 3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one
Prediction Hob 1.0
Class Isoflavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 4.7
Superclass Phenylpropanoids and polyketides
Subclass Hydroxyisoflavonoids
Gsk 4 400 Rule False
Molecular Formula C22H22O6
Scaffold Graph Node Bond Level O=c1oc2ccccc2cc1-c1ccccc1
Prediction Swissadme 0.0
Inchi Key FWWGXZYUURXJLK-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.2272727272727272
Logs -3.605
Rotatable Bond Count 5.0
State Solid
Logd 3.502
Synonyms 3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI, 3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one, 3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-prenylcoumarin, 3-(2',4'-Dihydroxyphenyl)-5,7-dimethoxy-2-isopentenylcoumarin, 3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9ci, glycyrin
Esol Class Moderately soluble
Functional Groups CC=C(C)C, c=O, cO, cOC, coc
Compound Name Glycyrin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 382.142
Formal Charge 0.0
Monoisotopic Mass 382.142
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 382.4
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 -4.540311542857142
Inchi InChI=1S/C22H22O6/c1-12(2)5-7-15-19(26-3)11-20-17(21(15)27-4)10-16(22(25)28-20)14-8-6-13(23)9-18(14)24/h5-6,8-11,23-24H,7H2,1-4H3
Smiles CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)OC)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Hydroxyisoflavonoids
Np Classifier Superclass Coumarins

  • 1. Outgoing r'ship FOUND_IN to/from Aesculus Glabra (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Glabra (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Aster Scaber (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Begonia Glabra (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Begonia Inflata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Boswellia Glabra (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Bougainvillea Glabra (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Bryonia Scaber (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Cephalaria Uralensis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Dioscorea Glabra (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Doellingeria Scaber (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Elephantopus Scaber (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Glycyrrhiza (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Aspera (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Echinata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Kansuensis (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Lepidota (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Sp (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Squamulosa (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Triphylla (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Haemanthus Tigrinus (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Herniaria Glabra (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Hopea Glabra (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Horsfieldia Glabra (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Hypochoeris Glabra (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Indigofera Glabra (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Lobelia Inflata (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Malpighia Glabra (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Mussaenda Glabra (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Persicaria Glabra (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Petunia Integrifolia (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Polypodium Glycyrrhiza (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Pongamia Glabra (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Scutellaria Glabra (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Silene Inflata (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Smilax Glabra (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Stephania Glabra (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Thermopsis Inflata (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:
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