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Kokusaginine

PubChem CID: 10227

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Compound Synonyms Kokusaginine, Kokusaginin, 484-08-2, 4,6,7-Trimethoxyfuro[2,3-b]quinoline, 6,7-Dimethoxydictamnine, Dictamnine, 6,7-dimethoxy-, FURO(2,3-b)QUINOLINE, 4,6,7-TRIMETHOXY-, CCRIS 3582, NSC 103013, BRN 0256613, JG1753DK5H, NSC-103013, UNII-JG1753DK5H, CHEBI:6142, CHEMBL278779, DTXSID60197506, 4-27-00-02295 (Beilstein Handbook Reference), Kokusaginine, 6,7-Dimethoxydictamnine, Furo[2,3-b]quinoline, 4,6,7-trimethoxy-, 4,6,7-TRIMETHOXYFURO(2,3-B)QUINOLINE, Dictamnine,7-dimethoxy-, MLS000574882, MEGxp0_000038, Furo[2, 4,6,7-trimethoxy-, SCHEMBL23870280, DTXCID30119997, HMS2194N12, HMS3328E08, BDBM50098783, NSC103013, AKOS040734863, NCGC00247607-01, 4,6,7-Trimethoxy-furo[2,3-b]quinoline, SMR000156276, XK161821, 4,6,7-Trimethoxyfuro[2,3-b]quinoline #, DS-011128, HY-114803, CS-0064353, NS00094753, 6,7-Dimethoxydictamnine, NSC 103013, Kokusaginine, AC-542/20643020, Q27107100
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 53.7
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CC3CCCC3CC2C1
Np Classifier Class Quinoline alkaloids
Deep Smiles COcccccc6OC))))nccc6OC)))cco5
Heavy Atom Count 19.0
Classyfire Class Quinolines and derivatives
Scaffold Graph Node Level C1CCC2NC3OCCC3CC2C1
Classyfire Subclass Furanoquinolines
Isotope Atom Count 0.0
Molecular Complexity 314.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P16390, n.a., B2RXH2, Q16236, Q9UIF8, P83916, P84022, P43220, Q13148, P37840, O94782, P27695, Q9BUF5
Iupac Name 4,6,7-trimethoxyfuro[2,3-b]quinoline
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT48
Xlogp 2.6
Gsk 4 400 Rule True
Molecular Formula C14H13NO4
Scaffold Graph Node Bond Level c1ccc2nc3occc3cc2c1
Prediction Swissadme 0.0
Inchi Key JBRXRVFXQIKPEA-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2142857142857142
Logs -3.575
Rotatable Bond Count 3.0
Logd 2.988
Synonyms kokusaginine
Esol Class Soluble
Functional Groups cOC, cnc, coc
Compound Name Kokusaginine
Prediction Hob Swissadme 0.0
Exact Mass 259.084
Formal Charge 0.0
Monoisotopic Mass 259.084
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 259.26
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 -3.6645835894736845
Inchi InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3
Smiles COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tryptophan alkaloids, Anthranilic acid alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Volubile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aeollanthus Buchnerianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cassia Singueana (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cynoglossum Viridiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Daphne Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Derris Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Echium Plantagineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Glycosmis Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Glycosmis Pentaphylla (Plant) Rel Props:Reference:ISBN:9788172360818
  • 11. Outgoing r'ship FOUND_IN to/from Helianthus Niveus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Hernandia Sonora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Leptospermum Recurvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Limonium Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Oricia Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Ruta Chalepensis (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042138
  • 19. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Sarcomelicope Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Strychnos Potatorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788185042138
  • 23. Outgoing r'ship FOUND_IN to/from Vepris Bilocularis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053
  • 24. Outgoing r'ship FOUND_IN to/from Vepris Punctata (Plant) Rel Props:Source_db:npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Vitellaria Paradoxa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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