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(+)-Isodomesticine

PubChem CID: 15690954

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Compound Synonyms 70560-83-7, (+)-ISODOMESTICINE, (+)-1-Methoxy-2-hydroxy-9,10-methylenedioxyaporphine, GQ2Y6D6K6L, ISODOMESTICINE, (+)-, SCHEMBL14367903, DTXSID701118695, 9,10-METHYLENEDIOXY-2-HYDROXY-1-METHOXYNORAPORPHINE, 1-METHOXY-2-HYDROXY-9,10-METHYLENEDIOXY-NORAPORPHINE, 2-HYDROXY-1-METHOXY-9,10-METHYLENEDIOXY-NORAPORPHINE, (6aS)-5,6,6a,7-Tetrahydro-1-methoxy-6-methyl-4H-benzo[de][1,3]benzodioxolo[5,6-g]quinolin-2-ol, 4H-BENZO(DE)(1,3)BENZODIOXOLO(5,6-G)QUINOLIN-2-OL, 5,6,6A,7-TETRAHYDRO-1-METHOXY-6-METHYL-, (6AS)-, 4H-BENZO(DE)(1,3)BENZODIOXOLO(5,6-G)QUINOLIN-2-OL, 5,6,6A,7-TETRAHYDRO-1-METHOXY-6-METHYL-, (S)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 51.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CC4CCCC5CCCC(C3CC2C1)C54
Np Classifier Class Aporphine alkaloids, Isoquinoline alkaloids
Deep Smiles COccO)cccc6-cccOCOc5cc9C[C@@H]%13NCC%17))C
Heavy Atom Count 24.0
Classyfire Class Aporphines
Scaffold Graph Node Level C1CC2CCNC3CC4CC5OCOC5CC4C(C1)C23
Isotope Atom Count 0.0
Molecular Complexity 488.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (12S)-19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-18-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 2.9
Gsk 4 400 Rule True
Molecular Formula C19H19NO4
Scaffold Graph Node Bond Level c1cc2c3c(c1)-c1cc4c(cc1CC3NCC2)OCO4
Prediction Swissadme 1.0
Inchi Key OGJUMNZGTZWIBO-ZDUSSCGKSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3684210526315789
Logs -2.975
Rotatable Bond Count 1.0
Logd 2.904
Synonyms (+)-isodomesticine, isodomesticine
Esol Class Moderately soluble
Functional Groups CN(C)C, c1cOCO1, cO, cOC
Compound Name (+)-Isodomesticine
Prediction Hob Swissadme 1.0
Exact Mass 325.131
Formal Charge 0.0
Monoisotopic Mass 325.131
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 325.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.000856800000001
Inchi InChI=1S/C19H19NO4/c1-20-4-3-10-6-14(21)19(22-2)18-12-8-16-15(23-9-24-16)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1
Smiles CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)OC)O
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Bursera Simaruba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Callistemon Speciosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cephalaria Leucantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cissus Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Coleus Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Delphinium Denudatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Diplacus Aurantiacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Ericameria Laricifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Eupatorium Rebaudianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 11. Outgoing r'ship FOUND_IN to/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Loranthus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Mentha Incana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Ormosia Fordiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Podocarpus Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Polanisia Trachysperma (Plant) Rel Props:Source_db:npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Solanum Boerhaavii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Vachellia Karroo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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