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(1R,2S,5S,6S,9R,12S,13R,16S,20S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-20-ol

PubChem CID: 102093825

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Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13
Np Classifier Class Steroidal alkaloids
Deep Smiles O[C@@H]C=CC[C@H]CC[C@@]6[C@@H][C@@H]%10[C@@H]CC[C@H][C@]5CC9))CN[C@H]5C))C))))))))))C))))NC)C
Heavy Atom Count 27.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13
Classyfire Subclass Steroidal alkaloids
Isotope Atom Count 0.0
Molecular Complexity 644.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (1R,2S,5S,6S,9R,12S,13R,16S,20S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-20-ol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.7
Gsk 4 400 Rule True
Molecular Formula C24H40N2O
Scaffold Graph Node Bond Level C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1
Prediction Swissadme 1.0
Inchi Key LDSAFYKZSKWMNQ-SRLNFEISSA-N
Silicos It Class Soluble
Fcsp3 0.9166666666666666
Logs -3.564
Rotatable Bond Count 1.0
Logd 2.999
Synonyms 7alpha-hydroxyconessine
Esol Class Moderately soluble
Functional Groups CC(C)=CC, CN(C)C, CO
Compound Name (1R,2S,5S,6S,9R,12S,13R,16S,20S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-20-ol
Prediction Hob Swissadme 0.0
Exact Mass 372.314
Formal Charge 0.0
Monoisotopic Mass 372.314
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 372.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.452800600000001
Inchi InChI=1S/C24H40N2O/c1-15-18-6-7-20-22-19(9-11-24(18,20)14-26(15)5)23(2)10-8-17(25(3)4)12-16(23)13-21(22)27/h13,15,17-22,27H,6-12,14H2,1-5H3/t15-,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1
Smiles C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(CC[C@@H](C5)N(C)C)C)O)CN1C
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass 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 Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Flindersia Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Haemanthus Tigrinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Heliotropium Angiospermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Holarrhena Antidysenterica (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Papaver Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Pinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Protea Compacta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Rubus Moluccanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Typhonium Flagelliforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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