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Senkirkine

PubChem CID: 5281752

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Compound Synonyms Senkirkine, SENKIRKIN, 2318-18-5, Renardin, UNII-X65P7V4LVJ, X65P7V4LVJ, NSC-89945, Renardine, Senkarkane, CCRIS 557, HSDB 3536, Senkirkine (neutral), CHEBI:9111, CHEMBL470059, DTXSID4021266, 2,12-Dihydroxy-4-methyl-11,16-dioxosenecionanium, (1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione, 12-Hydroxy-4-methyl-4,8-secosenecionan-8,11,16-trione, 4,8-Secosenecionan-8,11,16-trione, 12-hydroxy-4-methyl-, SENKIRKINE (IARC), SENKIRKINE [IARC], trans-15-Ethylidene-12-beta-hydroxy-4,12-alpha,13-beta-trimethyl 8-oxo-4,8 secosenec-1-enine, (1R,4Z,6R,7R)-4-ETHYLIDENE-7-HYDROXY-6,7,14-TRIMETHYL-2,9-DIOXA-14-AZABICYCLO(9.5.1)HEPTADEC-11-ENE-3,8,17-TRIONE, 2,9-DIOXA-14-AZABICYCLO(9.5.1)HEPTADEC-11-ENE-3,8,17-TRIONE, 4-ETHYLIDENE-7-HYDROXY-6,7,14-TRIMETHYL-, (1R,4Z,6R,7R)-, AC1NQZ0B, Renardine (neutral) (VAN), Senkirkine (neutral) (VAN), MFCD01684247, Senkirkine, analytical standard, DTXCID701266, Senkirkine 100 microg/mL in Water, 1ST14181, DA-77796, FS161626, HY-122509, CS-0085930, NS00098511, Q27108274, trans-15-ethylidene-12-beta-hydroxy-4,12-alpha,13-beta-trimethyl-8-oxp-4,8-secosenec-1-enine
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCCC(C)C(C)CC2CCCCCC(CC1)C2C
Np Classifier Class Pyrrolizidine alkaloids
Deep Smiles C/C=C/C[C@@H]C)[C@@]C)O)C=O)OCC=CCNCC[C@@H]OC/%16=O)))C8=O)))))C
Heavy Atom Count 26.0
Classyfire Class Macrolides and analogues
Scaffold Graph Node Level CC1CCCC(O)OCC2CCNCCC(OC1O)C2O
Isotope Atom Count 0.0
Molecular Complexity 652.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.4
Gsk 4 400 Rule True
Molecular Formula C19H27NO6
Scaffold Graph Node Bond Level C=C1CCCC(=O)OCC2=CCNCCC(OC1=O)C2=O
Prediction Swissadme 0.0
Inchi Key HPDHKHMHQGCNPE-QLJRNOHWSA-N
Silicos It Class Soluble
Fcsp3 0.631578947368421
Logs -2.051
Rotatable Bond Count 0.0
Logd 0.923
Synonyms senkirkine
Esol Class Soluble
Functional Groups C/C=C(/C)C(=O)OC, C/C=C(/C)C(C)=O, CN(C)C, CO, COC(C)=O
Compound Name Senkirkine
Prediction Hob Swissadme 0.0
Exact Mass 365.184
Formal Charge 0.0
Monoisotopic Mass 365.184
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 365.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Esol -3.0002412000000005
Inchi InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1
Smiles C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C
Nring 2.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Np Classifier Superclass Ornithine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Emilia Sonchifolia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17345415
  • 7. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Senecio Tenuifolius (Plant) Rel Props:Reference:ISBN:9788185042114
  • 17. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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