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3-O-Acetylhamayne

PubChem CID: 443671

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Compound Synonyms 3-O-Acetylhamayne, [(1S,13S,15R,18R)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate, C12165, ((1S,13S,15R,18R)-18-hydroxy-5,7-dioxa-12-azapentacyclo(10.5.2.01,13.02,10.04,8)nonadeca-2,4(8),9,16-tetraen-15-yl) acetate, CHEMBL4470322, CHEBI:31120, Q27114151
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 68.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1
Np Classifier Class Amarylidaceae alkaloids, Isoquinoline alkaloids
Deep Smiles CC=O)O[C@H]C=C[C@][C@H]C6)NC[C@@H]5O)))Ccc6ccOCOc5c9
Heavy Atom Count 24.0
Classyfire Class Amaryllidaceae alkaloids
Scaffold Graph Node Level C1CCC23CCN(CC4CC5OCOC5CC42)C3C1
Classyfire Subclass Crinine- and haemanthamine-type amaryllidaceae alkaloids
Isotope Atom Count 0.0
Molecular Complexity 580.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(1S,13S,15R,18R)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 1.3
Gsk 4 400 Rule True
Molecular Formula C18H19NO5
Scaffold Graph Node Bond Level C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1
Prediction Swissadme 1.0
Inchi Key NWAYYOQRSAEORM-JUKXBJQTSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -2.713
Rotatable Bond Count 2.0
Logd 0.976
Synonyms 3-o-acetylhamayne
Esol Class Soluble
Functional Groups CC(=O)OC, CC=CC, CN(C)C, CO, c1cOCO1
Compound Name 3-O-Acetylhamayne
Prediction Hob Swissadme 1.0
Exact Mass 329.126
Formal Charge 0.0
Monoisotopic Mass 329.126
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 329.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.7665320000000007
Inchi InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17-,18-/m0/s1
Smiles CC(=O)O[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)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 Angelica Hirsutiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anthoceros Punctatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cinchona Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Clausena Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Crinum Bulbispermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Crinum Latifolium (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042138
  • 10. Outgoing r'ship FOUND_IN to/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Datura Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Elaeocarpus Sphaericus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Helichrysum Asperum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Lophopetalum Toxicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Lupinus Holosericeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Searsia Leptodictya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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