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Iyeremide A

PubChem CID: 6440616

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Compound Synonyms 78910-33-5, Sarmentine, (2E,4E)-1-(Pyrrolidin-1-yl)deca-2,4-dien-1-one, Iyeremide A, 69ACA84TFV, (2E,4E)-1-pyrrolidin-1-yldeca-2,4-dien-1-one, (E,E)-1-(1-Oxo-2,4-decadienyl) pyrrolidine, Pyrrolidine, 1-((2E,4E)-1-oxo-2,4-decadienyl)-, Pyrrolidine, 1-[(2E,4E)-1-oxo-2,4-decadienyl]-, CHEBI:70092, DTXSID30897288, Pyrrolidine, 1-(1-oxo-2,4-decadienyl)-, (E,E)-, 2,4-Decadien-1-one, 1-(1-pyrrolidinyl)-, (2E,4E)-, 1-(Pyrrolidin-1-yl)deca-2,4-dien-1-one, 1-(1-OXO-2,4-DECADIENYL)PYROLIDINE, UNII-69ACA84TFV, 2,4-(E,E)-Decadienoylpyrrolidide, (2E,4E)-1-(1-Pyrrolidinyl)-2,4-decadien-1-one, MFCD22374206, 1-[(E,E)-2,4-Decadienoyl]pyrrolidine, (2E,4Z)-1-(pyrrolidin-1-yl)deca-2,4-dien-1-one, (E,E)-1-(1-Oxo-2,4-decadienyl)pyrrolidine, SCHEMBL988355, SCHEMBL988356, CHEMBL2205104, BFZBGTMIBOQWBA-HRCSPUOPSA-N, DTXCID901326668, DDA91033, AKOS016013442, AC-28330, BS-17592, DB-289726, 1-[(2e,4e)-deca-2,4-dienoyl]pyrrolidine, CS-0152367, CS-0368440, C76527, EN300-175736, Q27138430
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCC1
Np Classifier Class Piperidine alkaloids
Deep Smiles CCCCC/C=C/C=C/C=O)NCCCC5
Heavy Atom Count 16.0
Classyfire Class Pyrrolidines
Scaffold Graph Node Level C1CCNC1
Classyfire Subclass N-acylpyrrolidines
Isotope Atom Count 0.0
Molecular Complexity 249.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name (2E,4E)-1-pyrrolidin-1-yldeca-2,4-dien-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.7
Gsk 4 400 Rule True
Molecular Formula C14H23NO
Scaffold Graph Node Bond Level C1CCNC1
Prediction Swissadme 1.0
Inchi Key BFZBGTMIBOQWBA-HRCSPUOPSA-N
Silicos It Class Soluble
Fcsp3 0.6428571428571429
Logs -2.65
Rotatable Bond Count 6.0
Logd 2.803
Synonyms 1-(2,4-decadienoyl)-pyrrolidine, sarmentine
Esol Class Soluble
Functional Groups C/C=C/C=C/C(=O)N(C)C
Compound Name Iyeremide A
Prediction Hob Swissadme 1.0
Exact Mass 221.178
Formal Charge 0.0
Monoisotopic Mass 221.178
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 221.34
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Esol -3.1002327999999992
Inchi InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3/b7-6+,11-8+
Smiles CCCCC/C=C/C=C/C(=O)N1CCCC1
Nring 1.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Np Classifier Superclass Lysine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Lactuca Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20839888
  • 6. Outgoing r'ship FOUND_IN to/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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