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Justicidin A

PubChem CID: 159982

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Compound Synonyms Justicidin A, 25001-57-4, Justicidins, Justicidin-A, UNII-Q58EXN1G4M, Q58EXN1G4M, 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one, JUSTICIDIN A [MI], CHEBI:6093, DTXSID40179709, 9-(benzo[d][1,3]dioxol-5-yl)-4,6,7-trimethoxynaphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f]isobenzofuran-1-one, Naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-, diphyllin methyl ether, NAPHTHO(2,3-C)FURAN-1(3H)-ONE, 4,6,7-TRIMETHOXY-9-(3,4-(METHYLENEDIOXY)PHENYL)-, 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo(f)isobenzofuran-1-one, 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo(f)(2)benzofuran-1-one, SureCN168356, SCHEMBL168356, CHEMBL508532, DTXCID50102200, ANFSXHKDCKWWDB-UHFFFAOYSA-N, AKOS040752209, DA-54569, HY-117078, CS-0063664, E88985, Q16897539, 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxynaphtho[2,3-c]furan-1-(3H)-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 72.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12
Np Classifier Class Arylnaphthalene and aryltetralin lignans
Deep Smiles COcccccccccc6)OCO5))))))))cC=O)OCc5cc9cc%13OC)))))OC
Heavy Atom Count 29.0
Classyfire Class Arylnaphthalene lignans
Scaffold Graph Node Level OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21
Isotope Atom Count 0.0
Molecular Complexity 612.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 4.0
Gsk 4 400 Rule True
Molecular Formula C22H18O7
Scaffold Graph Node Bond Level O=C1OCc2cc3ccccc3c(-c3ccc4c(c3)OCO4)c21
Prediction Swissadme 0.0
Inchi Key ANFSXHKDCKWWDB-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.2272727272727272
Logs -5.893
Rotatable Bond Count 4.0
Logd 3.189
Synonyms justicidin a
Esol Class Moderately soluble
Functional Groups c1cOCO1, cC(=O)OC, cOC
Compound Name Justicidin A
Prediction Hob Swissadme 0.0
Exact Mass 394.105
Formal Charge 0.0
Monoisotopic Mass 394.105
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 394.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.917925662068966
Inchi InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3
Smiles COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lignans

  • 1. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Diphasiastrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Euphorbia Franckiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Geranium Nepalense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Haplopappus Ciliatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Hertia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Justicia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Justicia Neesii (Plant) Rel Props:Reference:ISBN:9770972795006
  • 10. Outgoing r'ship FOUND_IN to/from Justicia Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Justicia Prostrata (Plant) Rel Props:Reference:ISBN:9770972795006
  • 12. Outgoing r'ship FOUND_IN to/from Justicia Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Kippistia Suaedifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Uncaria Gambier (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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