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Conckurchine

PubChem CID: 76330309

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Compound Synonyms CONCKURCHINE, (1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-7-azapentacyclo(10.8.0.02,9.05,9.013,18)icosa-7,18-dien-16-amine, (1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,18-dien-16-amine, CHEMBL2262637
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 38.4
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13
Np Classifier Class Pregnane steroids, Steroidal alkaloids
Deep Smiles N[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]N=C8))C)))))))))))))C6))C
Heavy Atom Count 23.0
Classyfire Class Pyrrolines
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13
Isotope Atom Count 0.0
Molecular Complexity 578.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,18-dien-16-amine
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.9
Gsk 4 400 Rule False
Molecular Formula C21H32N2
Scaffold Graph Node Bond Level C1=NCC2CCC3C4CC=C5CCCCC5C4CCC123
Prediction Swissadme 0.0
Inchi Key ALQAUMHHCJMVID-LQOGWUMHSA-N
Silicos It Class Soluble
Fcsp3 0.8571428571428571
Logs -5.214
Rotatable Bond Count 0.0
Logd 3.981
Synonyms conkurchine, trimethylconkurchine (irehline)
Esol Class Soluble
Functional Groups CC=C(C)C, CN, CN=CC
Compound Name Conckurchine
Prediction Hob Swissadme 0.0
Exact Mass 312.257
Formal Charge 0.0
Monoisotopic Mass 312.257
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 312.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.5982062
Inchi InChI=1S/C21H32N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,12-13,15-19H,4-11,22H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1
Smiles C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N)C)C=N1
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids, Pseudoalkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Alpinia Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anisocycla Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Asparagus Setaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Bambusa Tulda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bidens Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Croton Balsamifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Diplospora Dubia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Flindersia Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Funtumia Elastica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Haemanthus Tigrinus (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Heliotropium Angiospermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Holarrhena Mitis (Plant) Rel Props:Reference:ISBN:9788185042084
  • 14. Outgoing r'ship FOUND_IN to/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Leucas Volkensii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Papaver Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Pinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Prostanthera Prunelloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Protea Compacta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Rubus Moluccanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Typhonium Flagelliforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Wrightia Arborea (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084
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