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Acetylcaranine

PubChem CID: 258956

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Compound Synonyms Belamarine, ACETYLCARANINE, 14383-07-4, CHEBI:2415, 1alpha-acetoxy-9,10-methylenedioxygalanth-3(12)-ene, Galanthan-1-ol, 3,12-didehydro-9,10-(methylenebis(oxy))-, acetate, Caranine, acetyl-, (1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-yl acetate, [(1S,18R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate, CHEMBL522145, DTXSID20932117, NSC88420, NSC-88420, C08513, Q27105658, 2,4,5,7,12b,12c-Hexahydro-1H,10H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-yl acetate
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 48.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54
Np Classifier Class Amarylidaceae alkaloids, Indolizidine alkaloids
Deep Smiles CC=O)O[C@@H]CC=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16
Heavy Atom Count 23.0
Classyfire Class Amaryllidaceae alkaloids
Scaffold Graph Node Level C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23
Classyfire Subclass Lycorine-type amaryllidaceae alkaloids
Isotope Atom Count 0.0
Molecular Complexity 547.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name [(1S,18R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 1.7
Gsk 4 400 Rule True
Molecular Formula C18H19NO4
Scaffold Graph Node Bond Level C1=C2CCN3Cc4cc5c(cc4C(CC1)C23)OCO5
Prediction Swissadme 1.0
Inchi Key SEWQEQSXDGJDGG-ZTFGCOKTSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -2.994
Rotatable Bond Count 2.0
Logd 2.449
Synonyms acetylcaranine
Esol Class Soluble
Functional Groups CC(=O)OC, CC=C(C)C, CN(C)C, c1cOCO1
Compound Name Acetylcaranine
Prediction Hob Swissadme 1.0
Exact Mass 313.131
Formal Charge 0.0
Monoisotopic Mass 313.131
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 313.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.9021816782608694
Inchi InChI=1S/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/t14-,17-,18-/m1/s1
Smiles CC(=O)O[C@@H]1CC=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lysine alkaloids, Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Amaryllis Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Amaryllis Radiata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Atropa Belladonna (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Crinum Amabile (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Crinum Amoenum (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Crinum Asiaticum (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Crinum Brachynema (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Crinum Bulbispermum (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Crinum Defixum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Crinum Erubescens (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Crinum Giganteum (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Crinum Jagus (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Crinum Kirkii (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Crinum Latifolium (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Crinum Laurentii (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Crinum Lorifolium (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Crinum Macowanii (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Crinum Macrantherum (Plant) Rel Props:Source_db:npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Crinum Moorei (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Crinum Powellii (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Crinum Pratense (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Crinum Stuhlmannii (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Crinum Viviparum (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Crinum Woodrowii (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Crinum Yemense (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Crinum Zeylanicum (Plant) Rel Props:Reference:
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