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Corytuberine

PubChem CID: 160500

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Compound Synonyms Corytuberine, 517-56-6, (S)-corytuberine, (+)-CORYTUBERINE, UNII-4YJ94A3D8W, 4YJ94A3D8W, CHEBI:81200, (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol, CORYTUBERINE [MI], CORYTUBERINE, (+)-, CHEMBL227965, DTXSID40199649, 4H-Dibenzo(de,g)quinoline-1,11-diol, 5,6,6a,7-tetrahydro-2,10-dimethoxy-6-methyl-, (S)-, (6AS)-5,6,6A,7-TETRAHYDRO-2,10-DIMETHOXY-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-1,11-DIOL, 4H-DIBENZO(DE,G)QUINOLINE-1,11-DIOL, 5,6,6A,7-TETRAHYDRO-2,10-DIMETHOXY-6-METHYL-, (6AS)-, SCHEMBL680034, DTXCID50122140, HY-N2570, BDBM50197838, AKOS000276779, FC20561, FS-7048, AC-35117, DA-48850, CS-0022907, NS00094702, C17591, Q27155145, (6aS)-5,6,6a,7-Tetrahydro-2,10-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-1,11-diol, 2,10-Dimethoxy-6a-a-aporphine-1,11-diol, (+)-Co rytuberine
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 62.2
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCC3CCCC2C31
Np Classifier Class Aporphine alkaloids, Isoquinoline alkaloids
Deep Smiles COccccc-ccO)cOC))ccc6[C@H]C%10)NC)CC6))))))))))c6O
Heavy Atom Count 24.0
Classyfire Class Aporphines
Scaffold Graph Node Level C1CCC2C(C1)CC1NCCC3CCCC2C31
Isotope Atom Count 0.0
Molecular Complexity 461.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P24941
Iupac Name (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 2.2
Gsk 4 400 Rule True
Molecular Formula C19H21NO4
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1NCCc3cccc-2c31
Prediction Swissadme 1.0
Inchi Key WHFUDAOCYRYAKQ-LBPRGKRZSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3684210526315789
Logs -2.32
Rotatable Bond Count 2.0
Logd 2.496
Synonyms (+)-corytuberine, corytuberine
Esol Class Soluble
Functional Groups CN(C)C, cO, cOC
Compound Name Corytuberine
Prediction Hob Swissadme 1.0
Exact Mass 327.147
Formal Charge 0.0
Monoisotopic Mass 327.147
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 327.4
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 -3.518956000000001
Inchi InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1
Smiles CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC
Nring 4.0
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 Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 3. Outgoing r'ship FOUND_IN to/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cissampelos Pareira (Plant) Rel Props:Reference:ISBN:9788185042145
  • 5. Outgoing r'ship FOUND_IN to/from Consolida Regalis (Plant) Rel Props:Reference:ISBN:9788172362133
  • 6. Outgoing r'ship FOUND_IN to/from Corydalis Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Dicranostigma Lactucoides (Plant) Rel Props:Reference:ISBN:9788185042053
  • 8. Outgoing r'ship FOUND_IN to/from Dovyalis Hebecarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Eremophila Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788185042138
  • 11. Outgoing r'ship FOUND_IN to/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Helleborus Niger (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9789327275590
  • 13. Outgoing r'ship FOUND_IN to/from Helleborus Viridis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300
  • 14. Outgoing r'ship FOUND_IN to/from Iris Decora (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Ixeris Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Litsea Deccanensis (Plant) Rel Props:Reference:ISBN:9770972795006
  • 17. Outgoing r'ship FOUND_IN to/from Lycopodium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Papaver Argemone (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138
  • 21. Outgoing r'ship FOUND_IN to/from Papaver Dubium (Plant) Rel Props:Reference:ISBN:9788172362461
  • 22. Outgoing r'ship FOUND_IN to/from Papaver Orientale (Plant) Rel Props:Reference:ISBN:9788172362461
  • 23. Outgoing r'ship FOUND_IN to/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Taxillus Yadoriki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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