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Egonol

PubChem CID: 485186

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Compound Synonyms Egonol, 530-22-3, 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol, CHEBI:69558, 2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanol, CHEMBL470981, 5-(3-Hydroxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran, 5-Benzofuranpropanol, 2-(1,3-benzodioxol-5-yl)-7-methoxy-, 3-(2-(benzo[d][1,3]dioxol-5-yl)-7-methoxybenzofuran-5-yl)propan-1-ol, 5-(3''-Hydroxypropyl)-7-methoxy-2-(3',4'-methylenedioxyphenyl)benzofuran, 2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanol, 9CI, 5-Benzofuranpropanol, 7-methoxy-2-[3,4-(methylenedioxy)phenyl]-, 3-(2-Benzo[1,3]dioxol-5-yl-7-methoxy-benzofuran-5-yl)-propan-1-ol, 5-(2-Hydroxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran, 3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol, 5-Benzofuranpropanol, 7-methoxy-2-(3,4-(methylenedioxy)phenyl)-, 3-(2-Benzo(1,3)dioxol-5-yl-7-methoxy-benzofuran-5-yl)-propan-1-ol, SCHEMBL4183989, DTXSID70967474, GLXC-02368, BDBM50327911, Q27137901, 3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-1-propanol #, 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-benzofuran-5-yl]propan-1-ol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 61.1
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CCC(C3CC4CCCCC4C3)CC2C1
Np Classifier Class Neolignans
Deep Smiles OCCCcccccoc5cc9)OC)))))cccccc6)OCO5
Heavy Atom Count 24.0
Classyfire Class 2-arylbenzofuran flavonoids
Description Production by Laetiporus sulphureus variety miniatus. Egonol is found in mushrooms.
Scaffold Graph Node Level C1CCC2OC(C3CCC4OCOC4C3)CC2C1
Isotope Atom Count 0.0
Molecular Complexity 417.0
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., P49327, P22303
Iupac Name 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol
Prediction Hob 1.0
Class 2-arylbenzofuran flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT865
Xlogp 3.7
Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule True
Molecular Formula C19H18O5
Scaffold Graph Node Bond Level c1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
Prediction Swissadme 1.0
Inchi Key VOLZBKQSLGCZGC-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.2631578947368421
Logs -6.195
Rotatable Bond Count 5.0
State Solid
Logd 3.542
Synonyms 2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanol, 2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanol, 9CI, 5-(2-Hydroxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran, 5-Benzofuranpropanol, 2-(1,3-benzodioxol-5-yl)-7-methoxy-, Isolated from leaves of styrax ferrugineus, 2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanol, 9ci, Isolated from leaves OF styrax ferrugineus, egonol
Esol Class Moderately soluble
Functional Groups CO, c1cOCO1, cOC, coc
Compound Name Egonol
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 326.115
Formal Charge 0.0
Monoisotopic Mass 326.115
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 326.3
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 -4.3268576
Inchi InChI=1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3
Smiles COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 2-arylbenzofuran flavonoids
Np Classifier Superclass Lignans

  • 1. Outgoing r'ship FOUND_IN to/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Eucalyptus Camaldulensis (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Machilus Glaucescens (Plant) Rel Props:Reference:ISBN:9770972795006
  • 9. Outgoing r'ship FOUND_IN to/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Polygala Telephioides (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Styrax Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Styrax Ferrugineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Styrax Formosanus (Plant) Rel Props:Source_db:npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Styrax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18321718
  • 18. Outgoing r'ship FOUND_IN to/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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