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(R)-Reticuline

PubChem CID: 440586

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Compound Synonyms (R)-Reticuline, 3968-19-2, L-Reticuline, R-RETICULINE, (-)-reticuline, (R)-(-)-reticuline, (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, (R)-Reticuline (>80% ee), CHEBI:17428, (1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol, (1R)-1,2,3,4-tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-7-Isoquinolinol, (-)-Reticuline, (R)-(-)-Reticuline, L-Reticuline, , (R)-N-methylnorreticuline, (1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol, CHEMBL401501, SCHEMBL9587509, HY-N1356A, DTXSID80331501, (R)-Reticuline (>80per cent ee), AKOS030242061, FR76328, FS-8151, NCGC00247617-01, CS-0103125, C05178, F14593
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 C1CCC(CC2CCCC3CCCCC32)CC1
Np Classifier Class Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
Deep Smiles COcccccc6O)))C[C@H]NC)CCcc6ccO)cc6)OC
Heavy Atom Count 24.0
Classyfire Class Isoquinolines and derivatives
Scaffold Graph Node Level C1CCC(CC2NCCC3CCCCC32)CC1
Classyfire Subclass Benzylisoquinolines
Isotope Atom Count 0.0
Molecular Complexity 407.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P35372, O42275
Iupac Name (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.0
Gsk 4 400 Rule True
Molecular Formula C19H23NO4
Scaffold Graph Node Bond Level c1ccc(CC2NCCc3ccccc32)cc1
Prediction Swissadme 1.0
Inchi Key BHLYRWXGMIUIHG-OAHLLOKOSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3684210526315789
Logs -1.683
Rotatable Bond Count 4.0
Logd 3.108
Synonyms l-reticuline
Esol Class Soluble
Functional Groups CN(C)C, cO, cOC
Compound Name (R)-Reticuline
Prediction Hob Swissadme 1.0
Exact Mass 329.163
Formal Charge 0.0
Monoisotopic Mass 329.163
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 329.4
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 -3.8845552000000003
Inchi InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1
Smiles CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)O)OC
Nring 3.0
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 Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Artabotrys Uncinatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788171360536
  • 13. Outgoing r'ship FOUND_IN to/from Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788185042053
  • 14. Outgoing r'ship FOUND_IN to/from Hernandia Nymphaeifolia (Plant) Rel Props:Reference:ISBN:9788185042053
  • 15. Outgoing r'ship FOUND_IN to/from Lamprocapnos Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Larix Decidua (Plant) Rel Props:Source_db:npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Machilus Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Swertia Mussotii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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