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Semilicoisoflavone B

PubChem CID: 5481948

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Compound Synonyms Semilicoisoflavone B, 129280-33-7, UNII-T9TP371NFX, T9TP371NFX, CHEBI:69093, 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one, 4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-3-(8-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-YL)-, DTXSID60156133, 5,7,8'-Trihydroxy-2',2'-dimethyl-2'H-(3,6')bi(1-benzopyranyl)-4-one, SemilicoisoflavoneB, 5,7,8'-Trihydroxy-2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one, 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one, 5,7,8'-Trihydroxy-2',2'-dimethyl-2'H-[3,6']bi[1-benzopyranyl]-4-one, 4H-1-Benzopyran-4-one,5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, MLS000697602, SCHEMBL755145, CHEMBL1864439, DTXCID9078624, HMS2269L18, EFA28033, HY-N1280, LMPK12050248, AKOS032949073, NCGC00247522-01, MS-25458, SMR000470941, CS-0016684, Q27137434, 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-chromen-6-yl)chromen-4-one, 5,7-Dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one, 9CI
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2CCC1C1CCC2CCCCC2C1
Np Classifier Class Isoflavones
Deep Smiles OcccO)ccc6)occc6=O))cccO)ccc6)C=CCO6)C)C
Heavy Atom Count 26.0
Classyfire Class Isoflavonoids
Description Constituent of licorice (Glycyrrhiza species). Semilicoisoflavone B is found in root vegetables.
Scaffold Graph Node Level OC1C(C2CCC3OCCCC3C2)COC2CCCCC21
Classyfire Subclass Pyranoisoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 638.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O75496, Q9NUW8, Q8WZA2, n.a., P18031, Q16236
Iupac Name 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one
Prediction Hob 1.0
Class Isoflavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.6
Superclass Phenylpropanoids and polyketides
Subclass Pyranoisoflavonoids
Gsk 4 400 Rule True
Molecular Formula C20H16O6
Scaffold Graph Node Bond Level O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12
Prediction Swissadme 0.0
Inchi Key LWZACZCRAUQSLH-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.15
Logs -3.636
Rotatable Bond Count 1.0
State Solid
Logd 2.944
Synonyms 5,7-Dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one, 9CI, 5,7,8'-Trihydroxy-2',2'-dimethyl-2'h-(3,6')bi(1-benzopyranyl)-4-one, 5,7,8'-Trihydroxy-2',2'-dimethyl-2'H-(3,6')bi(1-benzopyranyl)-4-one, 5,7-Dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one, 9ci, semilicoisoflavone b
Substituent Name Pyranoisoflavonoid, Hydroxyisoflavonoid, Isoflavone, 2,2-dimethyl-1-benzopyran, Chromone, 1-benzopyran, Benzopyran, Resorcinol, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Moderately soluble
Functional Groups c=O, cC=CC, cO, cOC, coc
Compound Name Semilicoisoflavone B
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 352.095
Formal Charge 0.0
Monoisotopic Mass 352.095
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 352.3
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 -4.177905015384616
Inchi InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3
Smiles CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Pyranoisoflavonoids
Np Classifier Superclass Isoflavonoids

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