This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Isoangustone A

PubChem CID: 21591148

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Isoangustone A, 129280-34-8, 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one, CHEMBL3809403, 58NM254N9T, 5,7,3',4'-Tetrahydroxy-6,5'-diprenylisoflavone, IsoangustoneA, 3-(3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-, 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-, UNII-58NM254N9T, Flavone base + 4O, 2Prenyl, SCHEMBL24075572, CHEBI:175387, DTXSID401317327, EFA28034, HY-N4006, BDBM50172093, LMPK12050243, AKOS032962703, FS-8807, DA-54394, CS-0024416, 3-[3,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2CCC1C1CCCCC1
Np Classifier Class Isoflavones
Deep Smiles CC=CCcccccc6O))O)))ccoccc6=O))cO)ccc6)O))CC=CC)C))))))))))))))))C
Heavy Atom Count 31.0
Classyfire Class Isoflavonoids
Description Isolated from the roots of Glycyrrhiza uralensis (Chinese licorice). Isoangustone A is found in herbs and spices.
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CCCCC21
Classyfire Subclass Isoflavans
Isotope Atom Count 0.0
Molecular Complexity 745.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P18031
Iupac Name 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Prediction Hob 1.0
Class Isoflavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT178
Xlogp 6.2
Superclass Phenylpropanoids and polyketides
Subclass Isoflavans
Gsk 4 400 Rule False
Molecular Formula C25H26O6
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2ccccc12
Prediction Swissadme 0.0
Inchi Key QNLGNISMYMFVHP-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.24
Logs -2.868
Rotatable Bond Count 5.0
State Solid
Logd 2.895
Synonyms 3-[3,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, 5,7,3',4'-Tetrahydroxy-6,5'-diprenylisoflavone, Isoangustone A, 3-[3,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci, isoangustone a
Substituent Name 6-prenylated isoflavanone, Hydroxyisoflavonoid, Isoflavone, Chromone, 1-benzopyran, Benzopyran, Resorcinol, 1,2-diphenol, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Poorly soluble
Functional Groups CC=C(C)C, c=O, cO, coc
Compound Name Isoangustone A
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 422.173
Formal Charge 0.0
Monoisotopic Mass 422.173
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 422.5
Gi Absorption False
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 -5.894392883870968
Inchi InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(27)23(15)28)18-12-31-21-11-19(26)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3
Smiles CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)O)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 6-prenylated isoflavanones
Np Classifier Superclass Isoflavonoids

  • 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:
Back to Browse   Back to Home