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methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

PubChem CID: 100925385

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 154.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2
Np Classifier Class Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids)
Deep Smiles COcccNC)[C@@H][C@@]c5cc9[C@@]C[C@@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@@]C6)O)CC))))))))C=O)OC)))))))CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))OC=O)C))))CC))C=CC6
Heavy Atom Count 59.0
Classyfire Class Vinca alkaloids
Scaffold Graph Node Level C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3
Isotope Atom Count 0.0
Molecular Complexity 1700.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Alkaloids and derivatives
Xlogp 3.7
Gsk 4 400 Rule False
Molecular Formula C46H58N4O9
Scaffold Graph Node Bond Level C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24
Prediction Swissadme 0.0
Inchi Key JXLYSJRDGCGARV-UHHJTAMBSA-N
Silicos It Class Poorly soluble
Fcsp3 0.5869565217391305
Logs -4.74
Rotatable Bond Count 10.0
Logd 3.044
Synonyms vincovaline
Esol Class Poorly soluble
Functional Groups CC(=O)OC, CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC, c[nH]c
Compound Name methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 810.42
Formal Charge 0.0
Monoisotopic Mass 810.42
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 811.0
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -6.840667393220338
Inchi InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42-,43-,44-,45-,46+/m1/s1
Smiles CC[C@]1(C[C@@H]2C[C@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Nring 9.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Tryptophan alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Boerhavia Erecta (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cataranthus Roseus (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Catharanthus Lanceus (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Catharanthus Longifolius (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Catharanthus Ovalis (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Catharanthus Pusillus (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Commelina Erecta (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Duranta Erecta (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Eclipta Erecta (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Hygrophila Erecta (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Nepeta Erecta (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Senecio Roseus (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Stephania Erecta (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Tagetes Erecta (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Thunbergia Erecta (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Vinca Herbacea (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Vinca Major (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Vinca Minor (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Vinca Parviflora (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Vinca Pusilla (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Vinca Rosea (Plant) Rel Props:Reference:
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